1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

C15H22N2O2 — CID 21202

IUPAC1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESO=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2
InChIKeyKORSJDCBLAPZEQ-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.17
Rot. Bonds4

About 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (PubChem CID 21202) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.

Molecular Properties

Compound Name1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
PubChem CID21202
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESO=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2
InChIKeyKORSJDCBLAPZEQ-UHFFFAOYSA-N
XLogP3.17
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The IUPAC name of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (CID 21202) is 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.
What is the SMILES notation for 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The canonical SMILES for 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.
What is the InChIKey of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The InChIKey is KORSJDCBLAPZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2.
What are the key properties of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane has a molecular weight of 262.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is sourced from PubChem (CID 21202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).