2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane

C14H22ClNO — CID 156560207

IUPAC2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane
SMILESO=C=NC1CCC(CC2CCCCC2)C(Cl)C1
InChIInChI=1S/C14H22ClNO/c15-14-9-13(16-10-17)7-6-12(14)8-11-4-2-1-3-5-11/h11-14H,1-9H2
InChIKeyWVMGFOILIDNWJD-UHFFFAOYSA-N
MW255.79 g/mol
LogP4.07
Rot. Bonds3

About 2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane

2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane (PubChem CID 156560207) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane.

Molecular Properties

Compound Name2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane
PubChem CID156560207
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane
SMILESO=C=NC1CCC(CC2CCCCC2)C(Cl)C1
InChIInChI=1S/C14H22ClNO/c15-14-9-13(16-10-17)7-6-12(14)8-11-4-2-1-3-5-11/h11-14H,1-9H2
InChIKeyWVMGFOILIDNWJD-UHFFFAOYSA-N
XLogP4.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane
CID 135184106
1,3,5-triisocyanatocycloheptane
CID 23117291
3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine
CID 58764371
1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid
CID 87209238
(3-isocyanatocyclopentyl)oxycyclohexane
CID 83834564
1,6-diisocyanatocyclodecane
CID 126756380
1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane
CID 159620253
N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane
CID 161048678
cyclopentadecylmethylcyclopentadecane
CID 91804599
1-chloro-2-(cyclopentylmethyl)-4-ethylcyclohexane
CID 63461508
1,6-diisocyanatohexane;isocyanatocyclohexane
CID 88803406
cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid
CID 172699029

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane?
The IUPAC name of 2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane (CID 156560207) is 2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane.
What is the SMILES notation for 2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane?
The canonical SMILES for 2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane is O=C=NC1CCC(CC2CCCCC2)C(Cl)C1.
What is the InChIKey of 2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane?
The InChIKey is WVMGFOILIDNWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c15-14-9-13(16-10-17)7-6-12(14)8-11-4-2-1-3-5-11/h11-14H,1-9H2.
What are the key properties of 2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane?
2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane has a molecular weight of 255.79 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane is sourced from PubChem (CID 156560207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).