3-imino-2-methylhept-1-en-4-one

C8H13NO — CID 123362365

IUPAC3-imino-2-methylhept-1-en-4-one
SMILES[H]/N=C(\C(=C)C)C(=O)CCC
InChIInChI=1S/C8H13NO/c1-4-5-7(10)8(9)6(2)3/h9H,2,4-5H2,1,3H3/b9-8+
InChIKeyAOGJJUCXSQSFPQ-CMDGGOBGSA-N
MW139.20 g/mol
LogP1.95
Rot. Bonds4

About 3-imino-2-methylhept-1-en-4-one

3-imino-2-methylhept-1-en-4-one (PubChem CID 123362365) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-imino-2-methylhept-1-en-4-one.

Molecular Properties

Compound Name3-imino-2-methylhept-1-en-4-one
PubChem CID123362365
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-imino-2-methylhept-1-en-4-one
SMILES[H]/N=C(\C(=C)C)C(=O)CCC
InChIInChI=1S/C8H13NO/c1-4-5-7(10)8(9)6(2)3/h9H,2,4-5H2,1,3H3/b9-8+
InChIKeyAOGJJUCXSQSFPQ-CMDGGOBGSA-N
XLogP1.95
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-Imino-4-methylpent-4-en-2-one
CID 143907684
2,3-Diimino-4-methylidenecyclopentan-1-one;ethane
CID 145665972
3-Methylidenehexan-2-imine;pentan-2-one
CID 177040089

Frequently Asked Questions

What is the IUPAC name of 3-imino-2-methylhept-1-en-4-one?
The IUPAC name of 3-imino-2-methylhept-1-en-4-one (CID 123362365) is 3-imino-2-methylhept-1-en-4-one.
What is the SMILES notation for 3-imino-2-methylhept-1-en-4-one?
The canonical SMILES for 3-imino-2-methylhept-1-en-4-one is [H]/N=C(\C(=C)C)C(=O)CCC.
What is the InChIKey of 3-imino-2-methylhept-1-en-4-one?
The InChIKey is AOGJJUCXSQSFPQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-5-7(10)8(9)6(2)3/h9H,2,4-5H2,1,3H3/b9-8+.
What are the key properties of 3-imino-2-methylhept-1-en-4-one?
3-imino-2-methylhept-1-en-4-one has a molecular weight of 139.20 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-methylhept-1-en-4-one is sourced from PubChem (CID 123362365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).