3-isocyanatopent-1-ene

C6H9NO — CID 168869784

IUPAC3-isocyanatopent-1-ene
SMILESC=CC(CC)N=C=O
InChIInChI=1S/C6H9NO/c1-3-6(4-2)7-5-8/h3,6H,1,4H2,2H3
InChIKeyYWBWYUTXPFPMTO-UHFFFAOYSA-N
MW111.14 g/mol
LogP1.29
Rot. Bonds3

About 3-isocyanatopent-1-ene

3-isocyanatopent-1-ene (PubChem CID 168869784) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 3-isocyanatopent-1-ene.

Molecular Properties

Compound Name3-isocyanatopent-1-ene
PubChem CID168869784
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name3-isocyanatopent-1-ene
SMILESC=CC(CC)N=C=O
InChIInChI=1S/C6H9NO/c1-3-6(4-2)7-5-8/h3,6H,1,4H2,2H3
InChIKeyYWBWYUTXPFPMTO-UHFFFAOYSA-N
XLogP1.29
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.29
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-isocyanatopent-1-ene?
The IUPAC name of 3-isocyanatopent-1-ene (CID 168869784) is 3-isocyanatopent-1-ene.
What is the SMILES notation for 3-isocyanatopent-1-ene?
The canonical SMILES for 3-isocyanatopent-1-ene is C=CC(CC)N=C=O.
What is the InChIKey of 3-isocyanatopent-1-ene?
The InChIKey is YWBWYUTXPFPMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-3-6(4-2)7-5-8/h3,6H,1,4H2,2H3.
What are the key properties of 3-isocyanatopent-1-ene?
3-isocyanatopent-1-ene has a molecular weight of 111.14 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatopent-1-ene is sourced from PubChem (CID 168869784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).