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2973-09-3 | 1H-Pyrrole-2,5-dione, 1-butyl-
CAS No: 2973-09-3 Catalog No: AG002Z98 MDL No:MFCD00042756
Product Description
Catalog Number:
AG002Z98
Chemical Name:
1H-Pyrrole-2,5-dione, 1-butyl-
CAS Number:
2973-09-3
Molecular Formula:
C8H11NO2
Molecular Weight:
153.1784
MDL Number:
MFCD00042756
IUPAC Name:
1-butylpyrrole-2,5-dione
InChI:
InChI=1S/C8H11NO2/c1-2-3-6-9-7(10)4-5-8(9)11/h4-5H,2-3,6H2,1H3
InChI Key:
JNPCNDJVEUEFBO-UHFFFAOYSA-N
SMILES:
CCCCN1C(=O)C=CC1=O
Properties
Complexity:
190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
153.079g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
153.181g/mol
Monoisotopic Mass:
153.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
37.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Antifungal, cytotoxic and SAR studies of a series of N-alkyl, N-aryl and N-alkylphenyl-1,4-pyrrolediones and related compounds. | Bioorganic & medicinal chemistry 20110501 |
| 1H and 13C nuclear magnetic resonance studies of the hindered phencyclone adducts of some smaller branched N-alkyl maleimides: rigorous aryl proton assignments with high-resolution two-dimensional (COSY45) spectroscopy, and anisotropic shielding effects and ab initio geometry optimizations. | Applied spectroscopy 20050301 |
| Diels-alder adducts of 3,6-dibromophencyclone with short-chain N-n-alkylmaleimides: 1H and 13C nuclear magnetic resonance studies of hindered rotations and magnetic anisotropy, and ab initio calculations for optimized structures. | Applied spectroscopy 20050301 |
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