1-isocyanato-4-(2-isocyanatopropan-2-yl)-1-methylcyclohexane

C12H18N2O2 — CID 10220118

IUPAC1-isocyanato-4-(2-isocyanatopropan-2-yl)-1-methylcyclohexane
SMILESCC1(N=C=O)CCC(C(C)(C)N=C=O)CC1
InChIInChI=1S/C12H18N2O2/c1-11(2,13-8-15)10-4-6-12(3,7-5-10)14-9-16/h10H,4-7H2,1-3H3
InChIKeyWXIOQJUEBPUFHH-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.39
Rot. Bonds3

About 1-isocyanato-4-(2-isocyanatopropan-2-yl)-1-methylcyclohexane

1-isocyanato-4-(2-isocyanatopropan-2-yl)-1-methylcyclohexane (PubChem CID 10220118) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-isocyanato-4-(2-isocyanatopropan-2-yl)-1-methylcyclohexane.

Molecular Properties

Compound Name1-isocyanato-4-(2-isocyanatopropan-2-yl)-1-methylcyclohexane
PubChem CID10220118
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-isocyanato-4-(2-isocyanatopropan-2-yl)-1-methylcyclohexane
SMILESCC1(N=C=O)CCC(C(C)(C)N=C=O)CC1
InChIInChI=1S/C12H18N2O2/c1-11(2,13-8-15)10-4-6-12(3,7-5-10)14-9-16/h10H,4-7H2,1-3H3
InChIKeyWXIOQJUEBPUFHH-UHFFFAOYSA-N
XLogP2.39
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.39
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-(2-isocyanatopropan-2-yl)-1-methylcyclohexane 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-(2-isocyanatopropan-2-yl)-1-methylcyclohexane?
The IUPAC name of 1-isocyanato-4-(2-isocyanatopropan-2-yl)-1-methylcyclohexane (CID 10220118) is 1-isocyanato-4-(2-isocyanatopropan-2-yl)-1-methylcyclohexane.
What is the SMILES notation for 1-isocyanato-4-(2-isocyanatopropan-2-yl)-1-methylcyclohexane?
The canonical SMILES for 1-isocyanato-4-(2-isocyanatopropan-2-yl)-1-methylcyclohexane is CC1(N=C=O)CCC(C(C)(C)N=C=O)CC1.
What is the InChIKey of 1-isocyanato-4-(2-isocyanatopropan-2-yl)-1-methylcyclohexane?
The InChIKey is WXIOQJUEBPUFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-11(2,13-8-15)10-4-6-12(3,7-5-10)14-9-16/h10H,4-7H2,1-3H3.
What are the key properties of 1-isocyanato-4-(2-isocyanatopropan-2-yl)-1-methylcyclohexane?
1-isocyanato-4-(2-isocyanatopropan-2-yl)-1-methylcyclohexane has a molecular weight of 222.29 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(2-isocyanatopropan-2-yl)-1-methylcyclohexane is sourced from PubChem (CID 10220118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).