2-chloro-4-(methylideneamino)benzonitrile

C8H5ClN2 — CID 143610751

IUPAC2-chloro-4-(methylideneamino)benzonitrile
SMILESC=Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C8H5ClN2/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H2
InChIKeyLZMZUMKIJNYYIS-UHFFFAOYSA-N
MW164.59 g/mol
LogP2.54
Rot. Bonds1

About 2-chloro-4-(methylideneamino)benzonitrile

2-chloro-4-(methylideneamino)benzonitrile (PubChem CID 143610751) has the molecular formula C8H5ClN2 and a molecular weight of 164.59 g/mol. Its IUPAC name is 2-chloro-4-(methylideneamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(methylideneamino)benzonitrile
PubChem CID143610751
Molecular FormulaC8H5ClN2
Molecular Weight164.59 g/mol
Exact Mass164.01
IUPAC Name2-chloro-4-(methylideneamino)benzonitrile
SMILESC=Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C8H5ClN2/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H2
InChIKeyLZMZUMKIJNYYIS-UHFFFAOYSA-N
XLogP2.54
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-chloro-4-(methylideneamino)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

2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile
CID 163978646
4-amino-2-chlorobenzonitrile;ethane
CID 144555120
2-chloro-4-ethenoxybenzonitrile
CID 130564228
2-chloro-4-(hydroxyiminomethyl)benzonitrile
CID 73410963
(3-chloro-4-cyanophenyl) hypoiodite
CID 166981251
2-chloro-4-methanethioylbenzonitrile
CID 122435221
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
(3-chloro-4-cyanophenyl)cyanamide
CID 62481646
2-chloro-4-(3-chlorophenyl)benzonitrile
CID 70699654
2-chlorobenzonitrile
CID 139060041
4-(azidomethyl)-2-chlorobenzonitrile
CID 130891214
(3-chloro-4-cyanophenoxy)boronic acid
CID 142717961

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(methylideneamino)benzonitrile?
The IUPAC name of 2-chloro-4-(methylideneamino)benzonitrile (CID 143610751) is 2-chloro-4-(methylideneamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(methylideneamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(methylideneamino)benzonitrile is C=Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(methylideneamino)benzonitrile?
The InChIKey is LZMZUMKIJNYYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H2.
What are the key properties of 2-chloro-4-(methylideneamino)benzonitrile?
2-chloro-4-(methylideneamino)benzonitrile has a molecular weight of 164.59 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(methylideneamino)benzonitrile is sourced from PubChem (CID 143610751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).