(3E)-7-isocyanato-2-methylhepta-1,3-diene

C9H13NO — CID 134857592

IUPAC(3E)-7-isocyanato-2-methylhepta-1,3-diene
SMILESC=C(C)/C=C/CCCN=C=O
InChIInChI=1S/C9H13NO/c1-9(2)6-4-3-5-7-10-8-11/h4,6H,1,3,5,7H2,2H3/b6-4+
InChIKeyDTWRAITXKKNJQK-GQCTYLIASA-N
MW151.21 g/mol
LogP2.23
Rot. Bonds5

About (3E)-7-isocyanato-2-methylhepta-1,3-diene

(3E)-7-isocyanato-2-methylhepta-1,3-diene (PubChem CID 134857592) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (3E)-7-isocyanato-2-methylhepta-1,3-diene.

Molecular Properties

Compound Name(3E)-7-isocyanato-2-methylhepta-1,3-diene
PubChem CID134857592
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(3E)-7-isocyanato-2-methylhepta-1,3-diene
SMILESC=C(C)/C=C/CCCN=C=O
InChIInChI=1S/C9H13NO/c1-9(2)6-4-3-5-7-10-8-11/h4,6H,1,3,5,7H2,2H3/b6-4+
InChIKeyDTWRAITXKKNJQK-GQCTYLIASA-N
XLogP2.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3E)-7-isocyanato-2-methylhepta-1,3-diene?
The IUPAC name of (3E)-7-isocyanato-2-methylhepta-1,3-diene (CID 134857592) is (3E)-7-isocyanato-2-methylhepta-1,3-diene.
What is the SMILES notation for (3E)-7-isocyanato-2-methylhepta-1,3-diene?
The canonical SMILES for (3E)-7-isocyanato-2-methylhepta-1,3-diene is C=C(C)/C=C/CCCN=C=O.
What is the InChIKey of (3E)-7-isocyanato-2-methylhepta-1,3-diene?
The InChIKey is DTWRAITXKKNJQK-GQCTYLIASA-N. The full InChI is InChI=1S/C9H13NO/c1-9(2)6-4-3-5-7-10-8-11/h4,6H,1,3,5,7H2,2H3/b6-4+.
What are the key properties of (3E)-7-isocyanato-2-methylhepta-1,3-diene?
(3E)-7-isocyanato-2-methylhepta-1,3-diene has a molecular weight of 151.21 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-isocyanato-2-methylhepta-1,3-diene is sourced from PubChem (CID 134857592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).