[(1R)-1-isocyanatopentyl]cyclohexane

C12H21NO — CID 139402850

IUPAC[(1R)-1-isocyanatopentyl]cyclohexane
SMILESCCCC[C@@H](N=C=O)C1CCCCC1
InChIInChI=1S/C12H21NO/c1-2-3-9-12(13-10-14)11-7-5-4-6-8-11/h11-12H,2-9H2,1H3/t12-/m1/s1
InChIKeyJGJCHHMHQIYAOU-GFCCVEGCSA-N
MW195.31 g/mol
LogP3.46
Rot. Bonds5

About [(1R)-1-isocyanatopentyl]cyclohexane

[(1R)-1-isocyanatopentyl]cyclohexane (PubChem CID 139402850) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is [(1R)-1-isocyanatopentyl]cyclohexane.

Molecular Properties

Compound Name[(1R)-1-isocyanatopentyl]cyclohexane
PubChem CID139402850
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name[(1R)-1-isocyanatopentyl]cyclohexane
SMILESCCCC[C@@H](N=C=O)C1CCCCC1
InChIInChI=1S/C12H21NO/c1-2-3-9-12(13-10-14)11-7-5-4-6-8-11/h11-12H,2-9H2,1H3/t12-/m1/s1
InChIKeyJGJCHHMHQIYAOU-GFCCVEGCSA-N
XLogP3.46
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.46
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'}

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Related Compounds

5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene
CID 88830694
[(1R)-1-isocyanatoethyl]cyclohexane
CID 51387275
1-cyclopropylpentylcycloheptane
CID 91177068
[(2S)-2-cyclopentyl-2-isocyanatoethyl] methyl carbonate
CID 58818513
1-cyclohexyldecylcyclohexane;isocyanic acid
CID 172810256
undecan-5-ylcyclohexane
CID 524419
(1R)-1-cyclopentylpentan-1-amine
CID 55292231
(2-fluoro-2-isocyanatoethyl)cyclohexane
CID 105434745
1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane
CID 57119036
1-cyclohexylheptylcyclohexane
CID 16404
1-cycloheptyldecylcycloheptane
CID 20559033
hexadecan-8-ylcyclohexane
CID 91510029

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-isocyanatopentyl]cyclohexane?
The IUPAC name of [(1R)-1-isocyanatopentyl]cyclohexane (CID 139402850) is [(1R)-1-isocyanatopentyl]cyclohexane.
What is the SMILES notation for [(1R)-1-isocyanatopentyl]cyclohexane?
The canonical SMILES for [(1R)-1-isocyanatopentyl]cyclohexane is CCCC[C@@H](N=C=O)C1CCCCC1.
What is the InChIKey of [(1R)-1-isocyanatopentyl]cyclohexane?
The InChIKey is JGJCHHMHQIYAOU-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H21NO/c1-2-3-9-12(13-10-14)11-7-5-4-6-8-11/h11-12H,2-9H2,1H3/t12-/m1/s1.
What are the key properties of [(1R)-1-isocyanatopentyl]cyclohexane?
[(1R)-1-isocyanatopentyl]cyclohexane has a molecular weight of 195.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-isocyanatopentyl]cyclohexane is sourced from PubChem (CID 139402850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).