2-isocyanatocycloocta-1,3-dien-6-yne

C9H7NO — CID 174045722

IUPAC2-isocyanatocycloocta-1,3-dien-6-yne
SMILESO=C=NC1=CCC#CCC=C1
InChIInChI=1S/C9H7NO/c11-8-10-9-6-4-2-1-3-5-7-9/h4,6-7H,2,5H2
InChIKeyJMHBCLMKAOLEBJ-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.56
Rot. Bonds1

About 2-isocyanatocycloocta-1,3-dien-6-yne

2-isocyanatocycloocta-1,3-dien-6-yne (PubChem CID 174045722) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 2-isocyanatocycloocta-1,3-dien-6-yne.

Molecular Properties

Compound Name2-isocyanatocycloocta-1,3-dien-6-yne
PubChem CID174045722
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name2-isocyanatocycloocta-1,3-dien-6-yne
SMILESO=C=NC1=CCC#CCC=C1
InChIInChI=1S/C9H7NO/c11-8-10-9-6-4-2-1-3-5-7-9/h4,6-7H,2,5H2
InChIKeyJMHBCLMKAOLEBJ-UHFFFAOYSA-N
XLogP1.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.56
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanatocycloocta-1,3-dien-6-yne?
The IUPAC name of 2-isocyanatocycloocta-1,3-dien-6-yne (CID 174045722) is 2-isocyanatocycloocta-1,3-dien-6-yne.
What is the SMILES notation for 2-isocyanatocycloocta-1,3-dien-6-yne?
The canonical SMILES for 2-isocyanatocycloocta-1,3-dien-6-yne is O=C=NC1=CCC#CCC=C1.
What is the InChIKey of 2-isocyanatocycloocta-1,3-dien-6-yne?
The InChIKey is JMHBCLMKAOLEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c11-8-10-9-6-4-2-1-3-5-7-9/h4,6-7H,2,5H2.
What are the key properties of 2-isocyanatocycloocta-1,3-dien-6-yne?
2-isocyanatocycloocta-1,3-dien-6-yne has a molecular weight of 145.16 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatocycloocta-1,3-dien-6-yne is sourced from PubChem (CID 174045722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).