4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane

C17H20N4O4 — CID 10132250

IUPAC4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane
SMILESO=C=NC1(N=C=O)CCC(CC2CCC(N=C=O)(N=C=O)CC2)CC1
InChIInChI=1S/C17H20N4O4/c22-10-18-16(19-11-23)5-1-14(2-6-16)9-15-3-7-17(8-4-15,20-12-24)21-13-25/h14-15H,1-9H2
InChIKeyFYSQVIZJSRFHDL-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.49
Rot. Bonds6

About 4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane

4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane (PubChem CID 10132250) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane.

Molecular Properties

Compound Name4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane
PubChem CID10132250
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane
SMILESO=C=NC1(N=C=O)CCC(CC2CCC(N=C=O)(N=C=O)CC2)CC1
InChIInChI=1S/C17H20N4O4/c22-10-18-16(19-11-23)5-1-14(2-6-16)9-15-3-7-17(8-4-15,20-12-24)21-13-25/h14-15H,1-9H2
InChIKeyFYSQVIZJSRFHDL-UHFFFAOYSA-N
XLogP2.49
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane 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 4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane?
The IUPAC name of 4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane (CID 10132250) is 4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane.
What is the SMILES notation for 4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane?
The canonical SMILES for 4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane is O=C=NC1(N=C=O)CCC(CC2CCC(N=C=O)(N=C=O)CC2)CC1.
What is the InChIKey of 4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane?
The InChIKey is FYSQVIZJSRFHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c22-10-18-16(19-11-23)5-1-14(2-6-16)9-15-3-7-17(8-4-15,20-12-24)21-13-25/h14-15H,1-9H2.
What are the key properties of 4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane?
4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane has a molecular weight of 344.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane is sourced from PubChem (CID 10132250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).