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Home > Nitro Compounds > 276239-27-1
276239-27-1 | 2-Hexanone, 4,4-dimethyl-5-nitro-6-(1H-pyrrol-2-yl)-
CAS No: 276239-27-1 Catalog No: AG002U9N MDL No:
Product Description
Catalog Number:
AG002U9N
Chemical Name:
2-Hexanone, 4,4-dimethyl-5-nitro-6-(1H-pyrrol-2-yl)-
CAS Number:
276239-27-1
Molecular Formula:
C12H18N2O3
Molecular Weight:
238.2829
IUPAC Name:
4,4-dimethyl-5-nitro-6-(1H-pyrrol-2-yl)hexan-2-one
InChI:
InChI=1S/C12H18N2O3/c1-9(15)8-12(2,3)11(14(16)17)7-10-5-4-6-13-10/h4-6,11,13H,7-8H2,1-3H3
InChI Key:
GKGDJQNMXSEHST-UHFFFAOYSA-N
SMILES:
CC(=O)CC(C([N+](=O)[O-])Cc1ccc[nH]1)(C)C
Properties
Complexity:
297
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.132g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
238.287g/mol
Monoisotopic Mass:
238.132g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
78.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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