isocyanatocyclohexane

C14H22N2O2 — CID 163418496

IUPACisocyanatocyclohexane
SMILESO=C=NC1CCCCC1.O=C=NC1CCCCC1
InChIInChI=1S/2C7H11NO/c2*9-6-8-7-4-2-1-3-5-7/h2*7H,1-5H2
InChIKeyAGLWCMINOVEFRE-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.31
Rot. Bonds2

About isocyanatocyclohexane

isocyanatocyclohexane (PubChem CID 163418496) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is isocyanatocyclohexane.

Molecular Properties

Compound Nameisocyanatocyclohexane
PubChem CID163418496
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameisocyanatocyclohexane
SMILESO=C=NC1CCCCC1.O=C=NC1CCCCC1
InChIInChI=1S/2C7H11NO/c2*9-6-8-7-4-2-1-3-5-7/h2*7H,1-5H2
InChIKeyAGLWCMINOVEFRE-UHFFFAOYSA-N
XLogP3.31
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.31
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'}

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Frequently Asked Questions

What is the IUPAC name of isocyanatocyclohexane?
The IUPAC name of isocyanatocyclohexane (CID 163418496) is isocyanatocyclohexane.
What is the SMILES notation for isocyanatocyclohexane?
The canonical SMILES for isocyanatocyclohexane is O=C=NC1CCCCC1.O=C=NC1CCCCC1.
What is the InChIKey of isocyanatocyclohexane?
The InChIKey is AGLWCMINOVEFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H11NO/c2*9-6-8-7-4-2-1-3-5-7/h2*7H,1-5H2.
What are the key properties of isocyanatocyclohexane?
isocyanatocyclohexane has a molecular weight of 250.34 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatocyclohexane is sourced from PubChem (CID 163418496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).