[cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid

C15H24N2O2 — CID 175125443

IUPAC[cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid
SMILESN=C=O.O=C=NC(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C14H23NO.CHNO/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;2-1-3/h12-14H,1-10H2;2H
InChIKeyCNMJQCBSARKVIB-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.75
Rot. Bonds3

About [cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid

[cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid (PubChem CID 175125443) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is [cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid.

Molecular Properties

Compound Name[cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid
PubChem CID175125443
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name[cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid
SMILESN=C=O.O=C=NC(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C14H23NO.CHNO/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;2-1-3/h12-14H,1-10H2;2H
InChIKeyCNMJQCBSARKVIB-UHFFFAOYSA-N
XLogP3.75
TPSA70.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane
CID 87092454
[(1R)-1-isocyanatoethyl]cyclohexane
CID 51387275
1-isocyanatoethylcycloheptane
CID 84765305
2-cycloheptyl-2-isocyanatoacetonitrile
CID 82884888
isocyanatomethylcyclohexane;isocyanic acid
CID 139385004
tetrakis(cycloheptane);isocyanic acid
CID 175153794
cyclopropane;isocyanic acid
CID 88635967
(2-fluoro-2-isocyanatoethyl)cyclohexane
CID 105434745
[(1R)-1-isocyanatopentyl]cyclohexane
CID 139402850
1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione
CID 54560237
[cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid
CID 87961065
[cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid
CID 175869478

Frequently Asked Questions

What is the IUPAC name of [cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid?
The IUPAC name of [cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid (CID 175125443) is [cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid.
What is the SMILES notation for [cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid?
The canonical SMILES for [cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid is N=C=O.O=C=NC(C1CCCCC1)C1CCCCC1.
What is the InChIKey of [cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid?
The InChIKey is CNMJQCBSARKVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO.CHNO/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;2-1-3/h12-14H,1-10H2;2H.
What are the key properties of [cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid?
[cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid has a molecular weight of 264.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid is sourced from PubChem (CID 175125443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).