2-[4-[(4-chloro-2-nitroanilino)methyl]phenyl]benzonitrile

C20H14ClN3O2 — CID 127048659

IUPAC2-[4-[(4-chloro-2-nitroanilino)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H14ClN3O2/c21-17-9-10-19(20(11-17)24(25)26)23-13-14-5-7-15(8-6-14)18-4-2-1-3-16(18)12-22/h1-11,23H,13H2
InChIKeyALFCZMILNCSNCN-UHFFFAOYSA-N
MW363.80 g/mol
LogP5.40
Rot. Bonds5

About 2-[4-[(4-chloro-2-nitroanilino)methyl]phenyl]benzonitrile

2-[4-[(4-chloro-2-nitroanilino)methyl]phenyl]benzonitrile (PubChem CID 127048659) has the molecular formula C20H14ClN3O2 and a molecular weight of 363.80 g/mol. Its IUPAC name is 2-[4-[(4-chloro-2-nitroanilino)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4-chloro-2-nitroanilino)methyl]phenyl]benzonitrile
PubChem CID127048659
Molecular FormulaC20H14ClN3O2
Molecular Weight363.80 g/mol
Exact Mass363.08
IUPAC Name2-[4-[(4-chloro-2-nitroanilino)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H14ClN3O2/c21-17-9-10-19(20(11-17)24(25)26)23-13-14-5-7-15(8-6-14)18-4-2-1-3-16(18)12-22/h1-11,23H,13H2
InChIKeyALFCZMILNCSNCN-UHFFFAOYSA-N
XLogP5.40
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.80
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-2-nitroanilino)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(4-chloro-2-nitroanilino)methyl]phenyl]benzonitrile (CID 127048659) is 2-[4-[(4-chloro-2-nitroanilino)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(4-chloro-2-nitroanilino)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(4-chloro-2-nitroanilino)methyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[(4-chloro-2-nitroanilino)methyl]phenyl]benzonitrile?
The InChIKey is ALFCZMILNCSNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2/c21-17-9-10-19(20(11-17)24(25)26)23-13-14-5-7-15(8-6-14)18-4-2-1-3-16(18)12-22/h1-11,23H,13H2.
What are the key properties of 2-[4-[(4-chloro-2-nitroanilino)methyl]phenyl]benzonitrile?
2-[4-[(4-chloro-2-nitroanilino)methyl]phenyl]benzonitrile has a molecular weight of 363.80 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-2-nitroanilino)methyl]phenyl]benzonitrile is sourced from PubChem (CID 127048659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).