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Home > Nitro Compounds > 88185-01-7
88185-01-7 | 5H-1,3,4-Benzotriazepin-5-one, 1,4-dihydro-2-(4-nitrophenyl)-
CAS No: 88185-01-7 Catalog No: AG004CDK MDL No:
Product Description
Catalog Number:
AG004CDK
Chemical Name:
5H-1,3,4-Benzotriazepin-5-one, 1,4-dihydro-2-(4-nitrophenyl)-
CAS Number:
88185-01-7
Molecular Formula:
C14H10N4O3
Molecular Weight:
282.2542
IUPAC Name:
2-(4-nitrophenyl)-3,4-dihydro-1,3,4-benzotriazepin-5-one
InChI:
InChI=1S/C14H10N4O3/c19-14-11-3-1-2-4-12(11)15-13(16-17-14)9-5-7-10(8-6-9)18(20)21/h1-8H,(H,15,16)(H,17,19)
InChI Key:
IWUFIXGDWVYYSC-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)c1n[nH]c(=O)c2c([nH]1)cccc2
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.075g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
282.259g/mol
Monoisotopic Mass:
282.075g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
99.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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