3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile

C14H9Cl2N3O2 — CID 107807161

IUPAC3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cc([N+](=O)[O-])ccc2Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl2N3O2/c15-12-3-2-11(19(20)21)6-10(12)8-18-14-4-1-9(7-17)5-13(14)16/h1-6,18H,8H2
InChIKeyQTRDGFHCTQXQTK-UHFFFAOYSA-N
MW322.15 g/mol
LogP4.39
Rot. Bonds4

About 3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile

3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile (PubChem CID 107807161) has the molecular formula C14H9Cl2N3O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
PubChem CID107807161
Molecular FormulaC14H9Cl2N3O2
Molecular Weight322.15 g/mol
Exact Mass321.01
IUPAC Name3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cc([N+](=O)[O-])ccc2Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl2N3O2/c15-12-3-2-11(19(20)21)6-10(12)8-18-14-4-1-9(7-17)5-13(14)16/h1-6,18H,8H2
InChIKeyQTRDGFHCTQXQTK-UHFFFAOYSA-N
XLogP4.39
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 54.39
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'}

Analyze 3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 43462279
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile
CID 60918995
2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline
CID 43683133
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286
3-chloro-4-[(2-ethylphenyl)methylamino]benzonitrile
CID 64680342
3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline
CID 43462231
5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile
CID 62316794
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
CID 43686163
4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
CID 43169197
N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline
CID 62868027
2-chloro-N-[(2-chlorophenyl)methyl]-5-nitroaniline
CID 43718808
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile (CID 107807161) is 3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2cc([N+](=O)[O-])ccc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile?
The InChIKey is QTRDGFHCTQXQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O2/c15-12-3-2-11(19(20)21)6-10(12)8-18-14-4-1-9(7-17)5-13(14)16/h1-6,18H,8H2.
What are the key properties of 3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile?
3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile has a molecular weight of 322.15 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile is sourced from PubChem (CID 107807161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).