1-deuterio-4-isocyanatocyclohexane

C7H11NO — CID 57107529

IUPAC1-deuterio-4-isocyanatocyclohexane
SMILES[2H]C1CCC(N=C=O)CC1
InChIInChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2/i1D
InChIKeyKQWGXHWJMSMDJJ-MICDWDOJSA-N
MW126.18 g/mol
LogP1.65
Rot. Bonds1

About 1-deuterio-4-isocyanatocyclohexane

1-deuterio-4-isocyanatocyclohexane (PubChem CID 57107529) has the molecular formula C7H11NO and a molecular weight of 126.18 g/mol. Its IUPAC name is 1-deuterio-4-isocyanatocyclohexane.

Molecular Properties

Compound Name1-deuterio-4-isocyanatocyclohexane
PubChem CID57107529
Molecular FormulaC7H11NO
Molecular Weight126.18 g/mol
Exact Mass126.09
IUPAC Name1-deuterio-4-isocyanatocyclohexane
SMILES[2H]C1CCC(N=C=O)CC1
InChIInChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2/i1D
InChIKeyKQWGXHWJMSMDJJ-MICDWDOJSA-N
XLogP1.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.65
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'}

Analyze 1-deuterio-4-isocyanatocyclohexane 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-deuterio-4-isocyanatocyclohexane?
The IUPAC name of 1-deuterio-4-isocyanatocyclohexane (CID 57107529) is 1-deuterio-4-isocyanatocyclohexane.
What is the SMILES notation for 1-deuterio-4-isocyanatocyclohexane?
The canonical SMILES for 1-deuterio-4-isocyanatocyclohexane is [2H]C1CCC(N=C=O)CC1.
What is the InChIKey of 1-deuterio-4-isocyanatocyclohexane?
The InChIKey is KQWGXHWJMSMDJJ-MICDWDOJSA-N. The full InChI is InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2/i1D.
What are the key properties of 1-deuterio-4-isocyanatocyclohexane?
1-deuterio-4-isocyanatocyclohexane has a molecular weight of 126.18 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-4-isocyanatocyclohexane is sourced from PubChem (CID 57107529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).