3-isocyanatocyclohexene

C7H9NO — CID 14556508

IUPAC3-isocyanatocyclohexene
SMILESO=C=NC1C=CCCC1
InChIInChI=1S/C7H9NO/c9-6-8-7-4-2-1-3-5-7/h2,4,7H,1,3,5H2
InChIKeyJXCFZLPMGFBTNY-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.43
Rot. Bonds1

About 3-isocyanatocyclohexene

3-isocyanatocyclohexene (PubChem CID 14556508) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 3-isocyanatocyclohexene.

Molecular Properties

Compound Name3-isocyanatocyclohexene
PubChem CID14556508
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name3-isocyanatocyclohexene
SMILESO=C=NC1C=CCCC1
InChIInChI=1S/C7H9NO/c9-6-8-7-4-2-1-3-5-7/h2,4,7H,1,3,5H2
InChIKeyJXCFZLPMGFBTNY-UHFFFAOYSA-N
XLogP1.43
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.43
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isocyanatocyclohexene?
The IUPAC name of 3-isocyanatocyclohexene (CID 14556508) is 3-isocyanatocyclohexene.
What is the SMILES notation for 3-isocyanatocyclohexene?
The canonical SMILES for 3-isocyanatocyclohexene is O=C=NC1C=CCCC1.
What is the InChIKey of 3-isocyanatocyclohexene?
The InChIKey is JXCFZLPMGFBTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c9-6-8-7-4-2-1-3-5-7/h2,4,7H,1,3,5H2.
What are the key properties of 3-isocyanatocyclohexene?
3-isocyanatocyclohexene has a molecular weight of 123.15 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatocyclohexene is sourced from PubChem (CID 14556508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).