(1E,3E)-1-isocyanato-5-methylhexa-1,3-diene

C8H11NO — CID 59887960

IUPAC(1E,3E)-1-isocyanato-5-methylhexa-1,3-diene
SMILESCC(C)/C=C/C=C/N=C=O
InChIInChI=1S/C8H11NO/c1-8(2)5-3-4-6-9-7-10/h3-6,8H,1-2H3/b5-3+,6-4+
InChIKeyIDZJXCNNAIAEIL-GGWOSOGESA-N
MW137.18 g/mol
LogP2.05
Rot. Bonds3

About (1E,3E)-1-isocyanato-5-methylhexa-1,3-diene

(1E,3E)-1-isocyanato-5-methylhexa-1,3-diene (PubChem CID 59887960) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (1E,3E)-1-isocyanato-5-methylhexa-1,3-diene.

Molecular Properties

Compound Name(1E,3E)-1-isocyanato-5-methylhexa-1,3-diene
PubChem CID59887960
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(1E,3E)-1-isocyanato-5-methylhexa-1,3-diene
SMILESCC(C)/C=C/C=C/N=C=O
InChIInChI=1S/C8H11NO/c1-8(2)5-3-4-6-9-7-10/h3-6,8H,1-2H3/b5-3+,6-4+
InChIKeyIDZJXCNNAIAEIL-GGWOSOGESA-N
XLogP2.05
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 52.05
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 (1E,3E)-1-isocyanato-5-methylhexa-1,3-diene?
The IUPAC name of (1E,3E)-1-isocyanato-5-methylhexa-1,3-diene (CID 59887960) is (1E,3E)-1-isocyanato-5-methylhexa-1,3-diene.
What is the SMILES notation for (1E,3E)-1-isocyanato-5-methylhexa-1,3-diene?
The canonical SMILES for (1E,3E)-1-isocyanato-5-methylhexa-1,3-diene is CC(C)/C=C/C=C/N=C=O.
What is the InChIKey of (1E,3E)-1-isocyanato-5-methylhexa-1,3-diene?
The InChIKey is IDZJXCNNAIAEIL-GGWOSOGESA-N. The full InChI is InChI=1S/C8H11NO/c1-8(2)5-3-4-6-9-7-10/h3-6,8H,1-2H3/b5-3+,6-4+.
What are the key properties of (1E,3E)-1-isocyanato-5-methylhexa-1,3-diene?
(1E,3E)-1-isocyanato-5-methylhexa-1,3-diene has a molecular weight of 137.18 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-isocyanato-5-methylhexa-1,3-diene is sourced from PubChem (CID 59887960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).