5-isocyanato-2,4-dimethylhepta-1,3,5-triene

C10H13NO — CID 123476774

IUPAC5-isocyanato-2,4-dimethylhepta-1,3,5-triene
SMILESC=C(C)C=C(C)C(=CC)N=C=O
InChIInChI=1S/C10H13NO/c1-5-10(11-7-12)9(4)6-8(2)3/h5-6H,2H2,1,3-4H3
InChIKeyAFRPOBLJVICGPF-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.75
Rot. Bonds3

About 5-isocyanato-2,4-dimethylhepta-1,3,5-triene

5-isocyanato-2,4-dimethylhepta-1,3,5-triene (PubChem CID 123476774) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 5-isocyanato-2,4-dimethylhepta-1,3,5-triene.

Molecular Properties

Compound Name5-isocyanato-2,4-dimethylhepta-1,3,5-triene
PubChem CID123476774
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name5-isocyanato-2,4-dimethylhepta-1,3,5-triene
SMILESC=C(C)C=C(C)C(=CC)N=C=O
InChIInChI=1S/C10H13NO/c1-5-10(11-7-12)9(4)6-8(2)3/h5-6H,2H2,1,3-4H3
InChIKeyAFRPOBLJVICGPF-UHFFFAOYSA-N
XLogP2.75
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.75
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 5-isocyanato-2,4-dimethylhepta-1,3,5-triene?
The IUPAC name of 5-isocyanato-2,4-dimethylhepta-1,3,5-triene (CID 123476774) is 5-isocyanato-2,4-dimethylhepta-1,3,5-triene.
What is the SMILES notation for 5-isocyanato-2,4-dimethylhepta-1,3,5-triene?
The canonical SMILES for 5-isocyanato-2,4-dimethylhepta-1,3,5-triene is C=C(C)C=C(C)C(=CC)N=C=O.
What is the InChIKey of 5-isocyanato-2,4-dimethylhepta-1,3,5-triene?
The InChIKey is AFRPOBLJVICGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-5-10(11-7-12)9(4)6-8(2)3/h5-6H,2H2,1,3-4H3.
What are the key properties of 5-isocyanato-2,4-dimethylhepta-1,3,5-triene?
5-isocyanato-2,4-dimethylhepta-1,3,5-triene has a molecular weight of 163.22 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-2,4-dimethylhepta-1,3,5-triene is sourced from PubChem (CID 123476774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).