2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile

C14H9Cl2N3O2 — CID 63746639

IUPAC2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2c(Cl)cccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H9Cl2N3O2/c15-12-2-1-3-14(19(20)21)11(12)8-18-10-5-4-9(7-17)13(16)6-10/h1-6,18H,8H2
InChIKeyRYDWMIHLWLBKMF-UHFFFAOYSA-N
MW322.15 g/mol
LogP4.39
Rot. Bonds4

About 2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile

2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile (PubChem CID 63746639) has the molecular formula C14H9Cl2N3O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile
PubChem CID63746639
Molecular FormulaC14H9Cl2N3O2
Molecular Weight322.15 g/mol
Exact Mass321.01
IUPAC Name2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2c(Cl)cccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H9Cl2N3O2/c15-12-2-1-3-14(19(20)21)11(12)8-18-10-5-4-9(7-17)13(16)6-10/h1-6,18H,8H2
InChIKeyRYDWMIHLWLBKMF-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'}

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Related Compounds

2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile
CID 43347941
N-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline
CID 63746799
N-[(2-chloro-6-nitrophenyl)methyl]-3-fluoro-4-methylaniline
CID 63745960
2-chloro-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 43244756
2-chloro-4-[(2,6-dimethylphenyl)methylamino]benzonitrile
CID 78997573
N-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
CID 63745620
3-bromo-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile
CID 107789564
2-chloro-4-[(3-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 115658600
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
CID 43348060
5-bromo-2-chloro-N-[(2-chloro-6-nitrophenyl)methyl]aniline
CID 63745465
4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile
CID 114322777

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile (CID 63746639) is 2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2c(Cl)cccc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile?
The InChIKey is RYDWMIHLWLBKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O2/c15-12-2-1-3-14(19(20)21)11(12)8-18-10-5-4-9(7-17)13(16)6-10/h1-6,18H,8H2.
What are the key properties of 2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile?
2-chloro-4-[(2-chloro-6-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 2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile is sourced from PubChem (CID 63746639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).