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Home > Nitro Compounds > 876687-21-7
876687-21-7 | 5-nitro-2-(3,4,5-trimethoxyanilino)benzonitrile
CAS No: 876687-21-7 Catalog No: AG00J727 MDL No:MFCD07832239
Product Description
Catalog Number:
AG00J727
Chemical Name:
5-nitro-2-(3,4,5-trimethoxyanilino)benzonitrile
CAS Number:
876687-21-7
Molecular Formula:
C16H15N3O5
Molecular Weight:
329.3074
MDL Number:
MFCD07832239
IUPAC Name:
5-nitro-2-(3,4,5-trimethoxyanilino)benzonitrile
InChI:
InChI=1S/C16H15N3O5/c1-22-14-7-11(8-15(23-2)16(14)24-3)18-13-5-4-12(19(20)21)6-10(13)9-17/h4-8,18H,1-3H3
InChI Key:
WDHVNWAIOIMCLU-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1Nc1cc(OC)c(c(c1)OC)OC)[N+](=O)[O-]
Properties
Complexity:
460
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
329.101g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
329.312g/mol
Monoisotopic Mass:
329.101g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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