3-isocyanatocycloheptene

C8H11NO — CID 14556507

IUPAC3-isocyanatocycloheptene
SMILESO=C=NC1C=CCCCC1
InChIInChI=1S/C8H11NO/c10-7-9-8-5-3-1-2-4-6-8/h3,5,8H,1-2,4,6H2
InChIKeyYIEGGAOYXJUEFN-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.82
Rot. Bonds1

About 3-isocyanatocycloheptene

3-isocyanatocycloheptene (PubChem CID 14556507) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 3-isocyanatocycloheptene.

Molecular Properties

Compound Name3-isocyanatocycloheptene
PubChem CID14556507
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name3-isocyanatocycloheptene
SMILESO=C=NC1C=CCCCC1
InChIInChI=1S/C8H11NO/c10-7-9-8-5-3-1-2-4-6-8/h3,5,8H,1-2,4,6H2
InChIKeyYIEGGAOYXJUEFN-UHFFFAOYSA-N
XLogP1.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.82
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-isocyanatocycloheptene?
The IUPAC name of 3-isocyanatocycloheptene (CID 14556507) is 3-isocyanatocycloheptene.
What is the SMILES notation for 3-isocyanatocycloheptene?
The canonical SMILES for 3-isocyanatocycloheptene is O=C=NC1C=CCCCC1.
What is the InChIKey of 3-isocyanatocycloheptene?
The InChIKey is YIEGGAOYXJUEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c10-7-9-8-5-3-1-2-4-6-8/h3,5,8H,1-2,4,6H2.
What are the key properties of 3-isocyanatocycloheptene?
3-isocyanatocycloheptene has a molecular weight of 137.18 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatocycloheptene is sourced from PubChem (CID 14556507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).