4-isocyanatohepta-1,6-diene

C8H11NO — CID 14840775

IUPAC4-isocyanatohepta-1,6-diene
SMILESC=CCC(CC=C)N=C=O
InChIInChI=1S/C8H11NO/c1-3-5-8(6-4-2)9-7-10/h3-4,8H,1-2,5-6H2
InChIKeyHAJJDFVQJROSJI-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.84
Rot. Bonds5

About 4-isocyanatohepta-1,6-diene

4-isocyanatohepta-1,6-diene (PubChem CID 14840775) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 4-isocyanatohepta-1,6-diene.

Molecular Properties

Compound Name4-isocyanatohepta-1,6-diene
PubChem CID14840775
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name4-isocyanatohepta-1,6-diene
SMILESC=CCC(CC=C)N=C=O
InChIInChI=1S/C8H11NO/c1-3-5-8(6-4-2)9-7-10/h3-4,8H,1-2,5-6H2
InChIKeyHAJJDFVQJROSJI-UHFFFAOYSA-N
XLogP1.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.84
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 4-isocyanatohepta-1,6-diene?
The IUPAC name of 4-isocyanatohepta-1,6-diene (CID 14840775) is 4-isocyanatohepta-1,6-diene.
What is the SMILES notation for 4-isocyanatohepta-1,6-diene?
The canonical SMILES for 4-isocyanatohepta-1,6-diene is C=CCC(CC=C)N=C=O.
What is the InChIKey of 4-isocyanatohepta-1,6-diene?
The InChIKey is HAJJDFVQJROSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-3-5-8(6-4-2)9-7-10/h3-4,8H,1-2,5-6H2.
What are the key properties of 4-isocyanatohepta-1,6-diene?
4-isocyanatohepta-1,6-diene has a molecular weight of 137.18 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatohepta-1,6-diene is sourced from PubChem (CID 14840775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).