3-methanimidoylpentane-2,4-dione

C6H9NO2 — CID 7156893

IUPAC3-methanimidoylpentane-2,4-dione
SMILES[H]/N=C/C(C(C)=O)C(C)=O
InChIInChI=1S/C6H9NO2/c1-4(8)6(3-7)5(2)9/h3,6-7H,1-2H3/b7-3+
InChIKeyRCSQEMGSIFKPMT-XVNBXDOJSA-N
MW127.14 g/mol
LogP0.43
Rot. Bonds3

About 3-methanimidoylpentane-2,4-dione

3-methanimidoylpentane-2,4-dione (PubChem CID 7156893) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 3-methanimidoylpentane-2,4-dione.

Molecular Properties

Compound Name3-methanimidoylpentane-2,4-dione
PubChem CID7156893
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name3-methanimidoylpentane-2,4-dione
SMILES[H]/N=C/C(C(C)=O)C(C)=O
InChIInChI=1S/C6H9NO2/c1-4(8)6(3-7)5(2)9/h3,6-7H,1-2H3/b7-3+
InChIKeyRCSQEMGSIFKPMT-XVNBXDOJSA-N
XLogP0.43
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.43
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'}

Analyze 3-methanimidoylpentane-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoylpentane-2,4-dione?
The IUPAC name of 3-methanimidoylpentane-2,4-dione (CID 7156893) is 3-methanimidoylpentane-2,4-dione.
What is the SMILES notation for 3-methanimidoylpentane-2,4-dione?
The canonical SMILES for 3-methanimidoylpentane-2,4-dione is [H]/N=C/C(C(C)=O)C(C)=O.
What is the InChIKey of 3-methanimidoylpentane-2,4-dione?
The InChIKey is RCSQEMGSIFKPMT-XVNBXDOJSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4(8)6(3-7)5(2)9/h3,6-7H,1-2H3/b7-3+.
What are the key properties of 3-methanimidoylpentane-2,4-dione?
3-methanimidoylpentane-2,4-dione has a molecular weight of 127.14 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoylpentane-2,4-dione is sourced from PubChem (CID 7156893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).