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88353-28-0 | Benzonitrile, 4-[(3-nitro-2-oxo-2H-1-benzopyran-4-yl)amino]-
CAS No: 88353-28-0 Catalog No: AG0045AG MDL No:
Product Description
Catalog Number:
AG0045AG
Chemical Name:
Benzonitrile, 4-[(3-nitro-2-oxo-2H-1-benzopyran-4-yl)amino]-
CAS Number:
88353-28-0
Molecular Formula:
C16H9N3O4
Molecular Weight:
307.2604
IUPAC Name:
4-[(3-nitro-2-oxochromen-4-yl)amino]benzonitrile
InChI:
InChI=1S/C16H9N3O4/c17-9-10-5-7-11(8-6-10)18-14-12-3-1-2-4-13(12)23-16(20)15(14)19(21)22/h1-8,18H
InChI Key:
PFBVKIHSWDVSEV-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)Nc1c([N+](=O)[O-])c(=O)oc2c1cccc2
Properties
Complexity:
578
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.059g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
307.265g/mol
Monoisotopic Mass:
307.059g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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