1-isocyanatohex-1-ene

C7H11NO — CID 57211027

IUPAC1-isocyanatohex-1-ene
SMILESCCCCC=CN=C=O
InChIInChI=1S/C7H11NO/c1-2-3-4-5-6-8-7-9/h5-6H,2-4H2,1H3
InChIKeyFWNDFEZDTNHONV-UHFFFAOYSA-N
MW125.17 g/mol
LogP2.03
Rot. Bonds4

About 1-isocyanatohex-1-ene

1-isocyanatohex-1-ene (PubChem CID 57211027) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 1-isocyanatohex-1-ene.

Molecular Properties

Compound Name1-isocyanatohex-1-ene
PubChem CID57211027
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name1-isocyanatohex-1-ene
SMILESCCCCC=CN=C=O
InChIInChI=1S/C7H11NO/c1-2-3-4-5-6-8-7-9/h5-6H,2-4H2,1H3
InChIKeyFWNDFEZDTNHONV-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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'}

Analyze 1-isocyanatohex-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatohex-1-ene?
The IUPAC name of 1-isocyanatohex-1-ene (CID 57211027) is 1-isocyanatohex-1-ene.
What is the SMILES notation for 1-isocyanatohex-1-ene?
The canonical SMILES for 1-isocyanatohex-1-ene is CCCCC=CN=C=O.
What is the InChIKey of 1-isocyanatohex-1-ene?
The InChIKey is FWNDFEZDTNHONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-2-3-4-5-6-8-7-9/h5-6H,2-4H2,1H3.
What are the key properties of 1-isocyanatohex-1-ene?
1-isocyanatohex-1-ene has a molecular weight of 125.17 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatohex-1-ene is sourced from PubChem (CID 57211027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).