6-isocyanatohepta-1,3,5-triene

C8H9NO — CID 123665155

IUPAC6-isocyanatohepta-1,3,5-triene
SMILESC=CC=CC=C(C)N=C=O
InChIInChI=1S/C8H9NO/c1-3-4-5-6-8(2)9-7-10/h3-6H,1H2,2H3
InChIKeyXVYTWOPQIWPCDY-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.97
Rot. Bonds3

About 6-isocyanatohepta-1,3,5-triene

6-isocyanatohepta-1,3,5-triene (PubChem CID 123665155) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 6-isocyanatohepta-1,3,5-triene.

Molecular Properties

Compound Name6-isocyanatohepta-1,3,5-triene
PubChem CID123665155
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name6-isocyanatohepta-1,3,5-triene
SMILESC=CC=CC=C(C)N=C=O
InChIInChI=1S/C8H9NO/c1-3-4-5-6-8(2)9-7-10/h3-6H,1H2,2H3
InChIKeyXVYTWOPQIWPCDY-UHFFFAOYSA-N
XLogP1.97
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.97
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isocyanatohepta-1,3,5-triene?
The IUPAC name of 6-isocyanatohepta-1,3,5-triene (CID 123665155) is 6-isocyanatohepta-1,3,5-triene.
What is the SMILES notation for 6-isocyanatohepta-1,3,5-triene?
The canonical SMILES for 6-isocyanatohepta-1,3,5-triene is C=CC=CC=C(C)N=C=O.
What is the InChIKey of 6-isocyanatohepta-1,3,5-triene?
The InChIKey is XVYTWOPQIWPCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-3-4-5-6-8(2)9-7-10/h3-6H,1H2,2H3.
What are the key properties of 6-isocyanatohepta-1,3,5-triene?
6-isocyanatohepta-1,3,5-triene has a molecular weight of 135.17 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanatohepta-1,3,5-triene is sourced from PubChem (CID 123665155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).