6-isocyanatohex-1-ene

C7H11NO — CID 11964292

IUPAC6-isocyanatohex-1-ene
SMILESC=CCCCCN=C=O
InChIInChI=1S/C7H11NO/c1-2-3-4-5-6-8-7-9/h2H,1,3-6H2
InChIKeyKLDYBLWCTGIXEJ-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.68
Rot. Bonds5

About 6-isocyanatohex-1-ene

6-isocyanatohex-1-ene (PubChem CID 11964292) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 6-isocyanatohex-1-ene.

Molecular Properties

Compound Name6-isocyanatohex-1-ene
PubChem CID11964292
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name6-isocyanatohex-1-ene
SMILESC=CCCCCN=C=O
InChIInChI=1S/C7H11NO/c1-2-3-4-5-6-8-7-9/h2H,1,3-6H2
InChIKeyKLDYBLWCTGIXEJ-UHFFFAOYSA-N
XLogP1.68
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-isocyanatohex-1-ene?
The IUPAC name of 6-isocyanatohex-1-ene (CID 11964292) is 6-isocyanatohex-1-ene.
What is the SMILES notation for 6-isocyanatohex-1-ene?
The canonical SMILES for 6-isocyanatohex-1-ene is C=CCCCCN=C=O.
What is the InChIKey of 6-isocyanatohex-1-ene?
The InChIKey is KLDYBLWCTGIXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-2-3-4-5-6-8-7-9/h2H,1,3-6H2.
What are the key properties of 6-isocyanatohex-1-ene?
6-isocyanatohex-1-ene has a molecular weight of 125.17 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanatohex-1-ene is sourced from PubChem (CID 11964292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).