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

C14H10ClN3O2 — CID 43462279

IUPAC4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C14H10ClN3O2/c15-14-6-5-13(18(19)20)7-11(14)9-17-12-3-1-10(8-16)2-4-12/h1-7,17H,9H2
InChIKeyHXXBRNISBORKKD-UHFFFAOYSA-N
MW287.71 g/mol
LogP3.73
Rot. Bonds4

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

4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile (PubChem CID 43462279) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
PubChem CID43462279
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C14H10ClN3O2/c15-14-6-5-13(18(19)20)7-11(14)9-17-12-3-1-10(8-16)2-4-12/h1-7,17H,9H2
InChIKeyHXXBRNISBORKKD-UHFFFAOYSA-N
XLogP3.73
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 53.73
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

3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 107807161
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile
CID 60918995
5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile
CID 62316794
4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
CID 43169197
N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline
CID 62811058
3-[(2-chloro-5-nitrophenyl)methylamino]phenol
CID 43462347
N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
CID 43687790
N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline
CID 133462501
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline
CID 66221122
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile?
The IUPAC name of 4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile (CID 43462279) is 4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile?
The canonical SMILES for 4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile?
The InChIKey is HXXBRNISBORKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c15-14-6-5-13(18(19)20)7-11(14)9-17-12-3-1-10(8-16)2-4-12/h1-7,17H,9H2.
What are the key properties of 4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile?
4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile has a molecular weight of 287.71 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile is sourced from PubChem (CID 43462279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).