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Home > Nitro Compounds > 92109-03-0
92109-03-0 | 3-NITRO-4-(HEXAMETHYLENEIMIN-1-YL)BENZOIC ACID
CAS No: 92109-03-0 Catalog No: AG00GVPK MDL No:MFCD02112882
Product Description
Catalog Number:
AG00GVPK
Chemical Name:
3-NITRO-4-(HEXAMETHYLENEIMIN-1-YL)BENZOIC ACID
CAS Number:
92109-03-0
Molecular Formula:
C13H16N2O4
Molecular Weight:
264.2771
MDL Number:
MFCD02112882
IUPAC Name:
4-(azepan-1-yl)-3-nitrobenzoic acid
InChI:
InChI=1S/C13H16N2O4/c16-13(17)10-5-6-11(12(9-10)15(18)19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H,16,17)
InChI Key:
NLOLIKPXLGXANL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1N1CCCCCC1)C(=O)O
Properties
Complexity:
334
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.111g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
264.281g/mol
Monoisotopic Mass:
264.111g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
86.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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