3-chloro-4-methanimidoylbenzonitrile

C8H5ClN2 — CID 144680291

IUPAC3-chloro-4-methanimidoylbenzonitrile
SMILES[H]/N=C/c1ccc(C#N)cc1Cl
InChIInChI=1S/C8H5ClN2/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,5,11H/b11-5+
InChIKeyGGTREMSVCVOGNW-VZUCSPMQSA-N
MW164.59 g/mol
LogP2.21
Rot. Bonds1

About 3-chloro-4-methanimidoylbenzonitrile

3-chloro-4-methanimidoylbenzonitrile (PubChem CID 144680291) has the molecular formula C8H5ClN2 and a molecular weight of 164.59 g/mol. Its IUPAC name is 3-chloro-4-methanimidoylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-methanimidoylbenzonitrile
PubChem CID144680291
Molecular FormulaC8H5ClN2
Molecular Weight164.59 g/mol
Exact Mass164.01
IUPAC Name3-chloro-4-methanimidoylbenzonitrile
SMILES[H]/N=C/c1ccc(C#N)cc1Cl
InChIInChI=1S/C8H5ClN2/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,5,11H/b11-5+
InChIKeyGGTREMSVCVOGNW-VZUCSPMQSA-N
XLogP2.21
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methanimidoyl-1H-indole-6-carbonitrile
CID 144683042
4-(3-aminoprop-1-enyl)-3-chlorobenzonitrile
CID 169463560
[(2-chloro-4-cyanophenyl)methylideneamino] hypochlorite
CID 141112966
3-chloro-4-(2-cyanoethyl)benzonitrile
CID 131029307
3-(2-methanimidoylphenoxy)benzonitrile
CID 145120162
S-[3-(2-chloro-4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457203
4-chloro-3-iodobenzonitrile
CID 16659396
3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813
2-amino-3-(2-chloro-4-cyanophenyl)benzimidazole-5-carbonitrile
CID 107809125
4-chloro-3-(3-chloroprop-1-enyl)benzonitrile
CID 169477329
4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride
CID 174516125
2-(4-cyanophenoxy)-N-(3-hydroxy-4-methanimidoylphenyl)acetamide
CID 142003500

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methanimidoylbenzonitrile?
The IUPAC name of 3-chloro-4-methanimidoylbenzonitrile (CID 144680291) is 3-chloro-4-methanimidoylbenzonitrile.
What is the SMILES notation for 3-chloro-4-methanimidoylbenzonitrile?
The canonical SMILES for 3-chloro-4-methanimidoylbenzonitrile is [H]/N=C/c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-methanimidoylbenzonitrile?
The InChIKey is GGTREMSVCVOGNW-VZUCSPMQSA-N. The full InChI is InChI=1S/C8H5ClN2/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,5,11H/b11-5+.
What are the key properties of 3-chloro-4-methanimidoylbenzonitrile?
3-chloro-4-methanimidoylbenzonitrile has a molecular weight of 164.59 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methanimidoylbenzonitrile is sourced from PubChem (CID 144680291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).