(3Z,5E)-6-isocyanatohepta-1,3,5-triene

C8H9NO — CID 138550172

IUPAC(3Z,5E)-6-isocyanatohepta-1,3,5-triene
SMILESC=C/C=C\C=C(/C)N=C=O
InChIInChI=1S/C8H9NO/c1-3-4-5-6-8(2)9-7-10/h3-6H,1H2,2H3/b5-4-,8-6+
InChIKeyXVYTWOPQIWPCDY-GSGSLZOQSA-N
MW135.17 g/mol
LogP1.97
Rot. Bonds3

About (3Z,5E)-6-isocyanatohepta-1,3,5-triene

(3Z,5E)-6-isocyanatohepta-1,3,5-triene (PubChem CID 138550172) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is (3Z,5E)-6-isocyanatohepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-6-isocyanatohepta-1,3,5-triene
PubChem CID138550172
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name(3Z,5E)-6-isocyanatohepta-1,3,5-triene
SMILESC=C/C=C\C=C(/C)N=C=O
InChIInChI=1S/C8H9NO/c1-3-4-5-6-8(2)9-7-10/h3-6H,1H2,2H3/b5-4-,8-6+
InChIKeyXVYTWOPQIWPCDY-GSGSLZOQSA-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 (3Z,5E)-6-isocyanatohepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-6-isocyanatohepta-1,3,5-triene (CID 138550172) is (3Z,5E)-6-isocyanatohepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-6-isocyanatohepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-6-isocyanatohepta-1,3,5-triene is C=C/C=C\C=C(/C)N=C=O.
What is the InChIKey of (3Z,5E)-6-isocyanatohepta-1,3,5-triene?
The InChIKey is XVYTWOPQIWPCDY-GSGSLZOQSA-N. The full InChI is InChI=1S/C8H9NO/c1-3-4-5-6-8(2)9-7-10/h3-6H,1H2,2H3/b5-4-,8-6+.
What are the key properties of (3Z,5E)-6-isocyanatohepta-1,3,5-triene?
(3Z,5E)-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 (3Z,5E)-6-isocyanatohepta-1,3,5-triene is sourced from PubChem (CID 138550172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).