7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione

C10H13NO2 — CID 123808404

IUPAC7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione
SMILES[H]/N=C(\C)C(=C)C(=O)C(C)C(=O)C=C
InChIInChI=1S/C10H13NO2/c1-5-9(12)7(3)10(13)6(2)8(4)11/h5,7,11H,1-2H2,3-4H3/b11-8+
InChIKeyGDBFVKVUHLYKRW-DHZHZOJOSA-N
MW179.22 g/mol
LogP1.54
Rot. Bonds5

About 7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione

7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione (PubChem CID 123808404) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione.

Molecular Properties

Compound Name7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione
PubChem CID123808404
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione
SMILES[H]/N=C(\C)C(=C)C(=O)C(C)C(=O)C=C
InChIInChI=1S/C10H13NO2/c1-5-9(12)7(3)10(13)6(2)8(4)11/h5,7,11H,1-2H2,3-4H3/b11-8+
InChIKeyGDBFVKVUHLYKRW-DHZHZOJOSA-N
XLogP1.54
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Imino-3-methylideneheptane-2,4-dione
CID 123193964
5-Ethanimidoylhept-6-en-3-one
CID 164175099

Frequently Asked Questions

What is the IUPAC name of 7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione?
The IUPAC name of 7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione (CID 123808404) is 7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione.
What is the SMILES notation for 7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione?
The canonical SMILES for 7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione is [H]/N=C(\C)C(=C)C(=O)C(C)C(=O)C=C.
What is the InChIKey of 7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione?
The InChIKey is GDBFVKVUHLYKRW-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H13NO2/c1-5-9(12)7(3)10(13)6(2)8(4)11/h5,7,11H,1-2H2,3-4H3/b11-8+.
What are the key properties of 7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione?
7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione has a molecular weight of 179.22 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imino-4-methyl-6-methylideneoct-1-ene-3,5-dione is sourced from PubChem (CID 123808404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).