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250647-52-0 | 1H-Pyrrole-1-acetic acid, 3-nitro-
CAS No: 250647-52-0 Catalog No: AG002QBV MDL No:
Product Description
Catalog Number:
AG002QBV
Chemical Name:
1H-Pyrrole-1-acetic acid, 3-nitro-
CAS Number:
250647-52-0
Molecular Formula:
C6H6N2O4
Molecular Weight:
170.1228
IUPAC Name:
2-(3-nitropyrrol-1-yl)acetic acid
InChI:
InChI=1S/C6H6N2O4/c9-6(10)4-7-2-1-5(3-7)8(11)12/h1-3H,4H2,(H,9,10)
InChI Key:
XJUCVTLZVPFTKX-UHFFFAOYSA-N
SMILES:
OC(=O)Cn1ccc(c1)[N+](=O)[O-]
Properties
Complexity:
200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.033g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
170.124g/mol
Monoisotopic Mass:
170.033g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
88A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
Literature
| Title | Journal |
|---|---|
| Peptide nucleic acid-DNA duplexes containing the universal base 3-nitropyrrole. | Methods (San Diego, Calif.) 20010201 |
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