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88875-48-3 | Benzamide, N-[(4-chlorophenyl)cyanomethyl]-4-nitro-N-(phenylmethyl)-
CAS No: 88875-48-3 Catalog No: AG0049ML MDL No:
Product Description
Catalog Number:
AG0049ML
Chemical Name:
Benzamide, N-[(4-chlorophenyl)cyanomethyl]-4-nitro-N-(phenylmethyl)-
CAS Number:
88875-48-3
Molecular Formula:
C22H16ClN3O3
Molecular Weight:
405.8337
IUPAC Name:
N-benzyl-N-[(4-chlorophenyl)-cyanomethyl]-4-nitrobenzamide
InChI:
InChI=1S/C22H16ClN3O3/c23-19-10-6-17(7-11-19)21(14-24)25(15-16-4-2-1-3-5-16)22(27)18-8-12-20(13-9-18)26(28)29/h1-13,21H,15H2
InChI Key:
YRPWCNWWTFHOQC-UHFFFAOYSA-N
SMILES:
N#CC(N(C(=O)c1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)c1ccc(cc1)Cl
Properties
Complexity:
607
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
405.088g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
405.838g/mol
Monoisotopic Mass:
405.088g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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