3-isocyanatohex-1-ene

C7H11NO — CID 135390003

IUPAC3-isocyanatohex-1-ene
SMILESC=CC(CCC)N=C=O
InChIInChI=1S/C7H11NO/c1-3-5-7(4-2)8-6-9/h4,7H,2-3,5H2,1H3
InChIKeyUKDBVVUBMOCSAV-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.68
Rot. Bonds4

About 3-isocyanatohex-1-ene

3-isocyanatohex-1-ene (PubChem CID 135390003) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 3-isocyanatohex-1-ene.

Molecular Properties

Compound Name3-isocyanatohex-1-ene
PubChem CID135390003
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name3-isocyanatohex-1-ene
SMILESC=CC(CCC)N=C=O
InChIInChI=1S/C7H11NO/c1-3-5-7(4-2)8-6-9/h4,7H,2-3,5H2,1H3
InChIKeyUKDBVVUBMOCSAV-UHFFFAOYSA-N
XLogP1.68
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': '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-isocyanatohex-1-ene?
The IUPAC name of 3-isocyanatohex-1-ene (CID 135390003) is 3-isocyanatohex-1-ene.
What is the SMILES notation for 3-isocyanatohex-1-ene?
The canonical SMILES for 3-isocyanatohex-1-ene is C=CC(CCC)N=C=O.
What is the InChIKey of 3-isocyanatohex-1-ene?
The InChIKey is UKDBVVUBMOCSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-5-7(4-2)8-6-9/h4,7H,2-3,5H2,1H3.
What are the key properties of 3-isocyanatohex-1-ene?
3-isocyanatohex-1-ene has a molecular weight of 125.17 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatohex-1-ene is sourced from PubChem (CID 135390003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).