3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline

C38H27FN6O4 — CID 159071811

IUPAC3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline
SMILESN#Cc1cccc(F)c1[N+](=O)[O-].N#Cc1cccc(Nc2cccc(-c3ccccc3)c2)c1[N+](=O)[O-].Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C19H13N3O2.C12H11N.C7H3FN2O2/c20-13-16-9-5-11-18(19(16)22(23)24)21-17-10-4-8-15(12-17)14-6-2-1-3-7-14;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;8-6-3-1-2-5(4-9)7(6)10(11)12/h1-12,21H;1-9H,13H2;1-3H
InChIKeyJZSZILWWKNCAOD-UHFFFAOYSA-N
MW650.67 g/mol
LogP9.42
Rot. Bonds6

About 3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline

3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline (PubChem CID 159071811) has the molecular formula C38H27FN6O4 and a molecular weight of 650.67 g/mol. Its IUPAC name is 3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline.

Molecular Properties

Compound Name3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline
PubChem CID159071811
Molecular FormulaC38H27FN6O4
Molecular Weight650.67 g/mol
Exact Mass650.21
IUPAC Name3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline
SMILESN#Cc1cccc(F)c1[N+](=O)[O-].N#Cc1cccc(Nc2cccc(-c3ccccc3)c2)c1[N+](=O)[O-].Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C19H13N3O2.C12H11N.C7H3FN2O2/c20-13-16-9-5-11-18(19(16)22(23)24)21-17-10-4-8-15(12-17)14-6-2-1-3-7-14;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;8-6-3-1-2-5(4-9)7(6)10(11)12/h1-12,21H;1-9H,13H2;1-3H
InChIKeyJZSZILWWKNCAOD-UHFFFAOYSA-N
XLogP9.42
TPSA171.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.67
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylanilino)-2-nitrobenzonitrile
CID 122428943
3-(3-fluoro-2-nitroanilino)benzoic acid
CID 60783255
2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile
CID 86593359
5-(2-fluoroanilino)-2-nitrobenzonitrile
CID 115500875
3-(3-chloro-2-nitroanilino)benzonitrile
CID 104838745
2-fluoro-6-(3-hydrazinyl-5-nitroanilino)benzonitrile
CID 80898392
5-(2-cyanoanilino)-2-nitrobenzonitrile
CID 115500867
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
N-(2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80927963
2-(2-amino-4-nitroanilino)benzonitrile
CID 62506951
N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline
CID 63549745
4-(3-aminoanilino)-3-nitrobenzamide
CID 43448379

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline?
The IUPAC name of 3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline (CID 159071811) is 3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline.
What is the SMILES notation for 3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline?
The canonical SMILES for 3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline is N#Cc1cccc(F)c1[N+](=O)[O-].N#Cc1cccc(Nc2cccc(-c3ccccc3)c2)c1[N+](=O)[O-].Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline?
The InChIKey is JZSZILWWKNCAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2.C12H11N.C7H3FN2O2/c20-13-16-9-5-11-18(19(16)22(23)24)21-17-10-4-8-15(12-17)14-6-2-1-3-7-14;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;8-6-3-1-2-5(4-9)7(6)10(11)12/h1-12,21H;1-9H,13H2;1-3H.
What are the key properties of 3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline?
3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline has a molecular weight of 650.67 g/mol, XLogP of 9.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline is sourced from PubChem (CID 159071811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).