1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene

C14H16ClNO — CID 82087285

IUPAC1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene
SMILESO=C=NCC1(c2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C14H16ClNO/c15-13-6-4-12(5-7-13)14(10-16-11-17)8-2-1-3-9-14/h4-7H,1-3,8-10H2
InChIKeyBBWUSSPITVAXJM-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.88
Rot. Bonds3

About 1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene

1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene (PubChem CID 82087285) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene
PubChem CID82087285
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene
SMILESO=C=NCC1(c2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C14H16ClNO/c15-13-6-4-12(5-7-13)14(10-16-11-17)8-2-1-3-9-14/h4-7H,1-3,8-10H2
InChIKeyBBWUSSPITVAXJM-UHFFFAOYSA-N
XLogP3.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene 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

1-[1-(isocyanatomethyl)cyclopropyl]-4-methylbenzene
CID 82075292
4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene
CID 82089891
2-fluoro-4-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene
CID 82087098
[1-(4-chlorophenyl)cycloheptyl]methanamine
CID 28937852
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]guanidine
CID 110935297
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium
CID 12025547
1-fluoro-4-[1-(isothiocyanatomethyl)cyclopentyl]benzene
CID 23348558
1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene
CID 82087865
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110935474
1-[1-(4-chlorophenyl)cyclobutyl]propan-2-one
CID 13083375
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-1-ium
CID 140667657
1-[1-(4-chlorophenyl)cyclobutyl]-N,N-dimethylmethanamine
CID 169436266

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene?
The IUPAC name of 1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene (CID 82087285) is 1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene.
What is the SMILES notation for 1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene?
The canonical SMILES for 1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene is O=C=NCC1(c2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of 1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene?
The InChIKey is BBWUSSPITVAXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-13-6-4-12(5-7-13)14(10-16-11-17)8-2-1-3-9-14/h4-7H,1-3,8-10H2.
What are the key properties of 1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene?
1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene has a molecular weight of 249.74 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene is sourced from PubChem (CID 82087285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).