isocyanatocyclohexane

C7H11NO — CID 18502

IUPACisocyanatocyclohexane
SMILESO=C=NC1CCCCC1
InChIInChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
InChIKeyKQWGXHWJMSMDJJ-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.65
Rot. Bonds1

About isocyanatocyclohexane

isocyanatocyclohexane (PubChem CID 18502) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is isocyanatocyclohexane.

Molecular Properties

Compound Nameisocyanatocyclohexane
PubChem CID18502
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Nameisocyanatocyclohexane
SMILESO=C=NC1CCCCC1
InChIInChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
InChIKeyKQWGXHWJMSMDJJ-UHFFFAOYSA-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 ≤ 500125.17
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'}

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Frequently Asked Questions

What is the IUPAC name of isocyanatocyclohexane?
The IUPAC name of isocyanatocyclohexane (CID 18502) is isocyanatocyclohexane.
What is the SMILES notation for isocyanatocyclohexane?
The canonical SMILES for isocyanatocyclohexane is O=C=NC1CCCCC1.
What is the InChIKey of isocyanatocyclohexane?
The InChIKey is KQWGXHWJMSMDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2.
What are the key properties of isocyanatocyclohexane?
isocyanatocyclohexane has a molecular weight of 125.17 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 isocyanatocyclohexane is sourced from PubChem (CID 18502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).