1-imino-7-methylocta-5,6-dien-2-one

C9H13NO — CID 123787671

IUPAC1-imino-7-methylocta-5,6-dien-2-one
SMILES[H]/N=C/C(=O)CCC=C=C(C)C
InChIInChI=1S/C9H13NO/c1-8(2)5-3-4-6-9(11)7-10/h3,7,10H,4,6H2,1-2H3/b10-7+
InChIKeyGTOHUMIIBPIGFN-JXMROGBWSA-N
MW151.21 g/mol
LogP2.11
Rot. Bonds4

About 1-imino-7-methylocta-5,6-dien-2-one

1-imino-7-methylocta-5,6-dien-2-one (PubChem CID 123787671) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-imino-7-methylocta-5,6-dien-2-one.

Molecular Properties

Compound Name1-imino-7-methylocta-5,6-dien-2-one
PubChem CID123787671
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-imino-7-methylocta-5,6-dien-2-one
SMILES[H]/N=C/C(=O)CCC=C=C(C)C
InChIInChI=1S/C9H13NO/c1-8(2)5-3-4-6-9(11)7-10/h3,7,10H,4,6H2,1-2H3/b10-7+
InChIKeyGTOHUMIIBPIGFN-JXMROGBWSA-N
XLogP2.11
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-imino-7-methylocta-5,6-dien-2-one?
The IUPAC name of 1-imino-7-methylocta-5,6-dien-2-one (CID 123787671) is 1-imino-7-methylocta-5,6-dien-2-one.
What is the SMILES notation for 1-imino-7-methylocta-5,6-dien-2-one?
The canonical SMILES for 1-imino-7-methylocta-5,6-dien-2-one is [H]/N=C/C(=O)CCC=C=C(C)C.
What is the InChIKey of 1-imino-7-methylocta-5,6-dien-2-one?
The InChIKey is GTOHUMIIBPIGFN-JXMROGBWSA-N. The full InChI is InChI=1S/C9H13NO/c1-8(2)5-3-4-6-9(11)7-10/h3,7,10H,4,6H2,1-2H3/b10-7+.
What are the key properties of 1-imino-7-methylocta-5,6-dien-2-one?
1-imino-7-methylocta-5,6-dien-2-one has a molecular weight of 151.21 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-7-methylocta-5,6-dien-2-one is sourced from PubChem (CID 123787671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).