[4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide

C8H7ClN2 — CID 150147153

IUPAC[4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide
SMILESN#C/N=C1/C=CC(CCl)=CC1
InChIInChI=1S/C8H7ClN2/c9-5-7-1-3-8(4-2-7)11-6-10/h1-3H,4-5H2/b11-8-
InChIKeyFEMLRNMMRJHIFD-FLIBITNWSA-N
MW166.61 g/mol
LogP2.03
Rot. Bonds1

About [4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide

[4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide (PubChem CID 150147153) has the molecular formula C8H7ClN2 and a molecular weight of 166.61 g/mol. Its IUPAC name is [4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide
PubChem CID150147153
Molecular FormulaC8H7ClN2
Molecular Weight166.61 g/mol
Exact Mass166.03
IUPAC Name[4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide
SMILESN#C/N=C1/C=CC(CCl)=CC1
InChIInChI=1S/C8H7ClN2/c9-5-7-1-3-8(4-2-7)11-6-10/h1-3H,4-5H2/b11-8-
InChIKeyFEMLRNMMRJHIFD-FLIBITNWSA-N
XLogP2.03
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide 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-(Chloromethyl)-4-cyanoimino-5-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
CID 10823758
[(1E,4E)-2-Chloro-5-methyl-2,5-cyclohexadiene-1,4-diylidene]biscyanamide
CID 13542870
5-(Chloromethyl)benzimidazol-2-one
CID 18520624
(4-Cyanoimino-2-ethenylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 54512965
N-tert-butyl-6-chlorocyclohexa-2,4-dien-1-imine
CID 70258379
2-(Chloromethyl)benzimidazole-2-carbonitrile
CID 141508571
4-(Chloromethyl)-2-methylidenebenzimidazole
CID 175180623
[2,5-Bis(chloromethyl)-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
CID 10848459

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide?
The IUPAC name of [4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide (CID 150147153) is [4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide.
What is the SMILES notation for [4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide?
The canonical SMILES for [4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide is N#C/N=C1/C=CC(CCl)=CC1.
What is the InChIKey of [4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide?
The InChIKey is FEMLRNMMRJHIFD-FLIBITNWSA-N. The full InChI is InChI=1S/C8H7ClN2/c9-5-7-1-3-8(4-2-7)11-6-10/h1-3H,4-5H2/b11-8-.
What are the key properties of [4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide?
[4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide has a molecular weight of 166.61 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)cyclohexa-2,4-dien-1-ylidene]cyanamide is sourced from PubChem (CID 150147153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).