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Home > Nitro Compounds > 870998-07-5
870998-07-5 | Benzoic acid, 4-(hexahydro-1H-1,4-diazepin-1-yl)-3-nitro-, methyl ester
CAS No: 870998-07-5 Catalog No: AG004U05 MDL No:
Product Description
Catalog Number:
AG004U05
Chemical Name:
Benzoic acid, 4-(hexahydro-1H-1,4-diazepin-1-yl)-3-nitro-, methyl ester
CAS Number:
870998-07-5
Molecular Formula:
C13H17N3O4
Molecular Weight:
279.2918
IUPAC Name:
methyl 4-(1,4-diazepan-1-yl)-3-nitrobenzoate
InChI:
InChI=1S/C13H17N3O4/c1-20-13(17)10-3-4-11(12(9-10)16(18)19)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
InChI Key:
JKAONKYWFIFSDF-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCNCCC1
Properties
Complexity:
358
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.122g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.296g/mol
Monoisotopic Mass:
279.122g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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