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

C14H10ClN3O2 — CID 43347941

IUPAC2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H10ClN3O2/c15-13-7-12(6-5-10(13)8-16)17-9-11-3-1-2-4-14(11)18(19)20/h1-7,17H,9H2
InChIKeyJAAZVXUOJRUISO-UHFFFAOYSA-N
MW287.71 g/mol
LogP3.73
Rot. Bonds4

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

2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile (PubChem CID 43347941) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile
PubChem CID43347941
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H10ClN3O2/c15-13-7-12(6-5-10(13)8-16)17-9-11-3-1-2-4-14(11)18(19)20/h1-7,17H,9H2
InChIKeyJAAZVXUOJRUISO-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

2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile
CID 63746639
3-chloro-2-[(2-nitrophenyl)methylamino]benzonitrile
CID 133317807
2-chloro-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 43244756
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463
2-chloro-4-[(3-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 115658600
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43168403
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
N-[(2-nitrophenyl)methyl]-1H-indol-5-amine
CID 28662656
2-chloro-4-(quinolin-8-ylmethylamino)benzonitrile
CID 43347935
2-chloro-4-[(2-morpholin-4-ylphenyl)methylamino]benzonitrile
CID 133299332
3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline
CID 62811341

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile (CID 43347941) is 2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2ccccc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile?
The InChIKey is JAAZVXUOJRUISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c15-13-7-12(6-5-10(13)8-16)17-9-11-3-1-2-4-14(11)18(19)20/h1-7,17H,9H2.
What are the key properties of 2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile?
2-chloro-4-[(2-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 2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile is sourced from PubChem (CID 43347941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).