acetamide;pentane-2,3,4-trione

C7H11NO4 — CID 175113234

IUPACacetamide;pentane-2,3,4-trione
SMILESCC(=O)C(=O)C(C)=O.CC(N)=O
InChIInChI=1S/C5H6O3.C2H5NO/c1-3(6)5(8)4(2)7;1-2(3)4/h1-2H3;1H3,(H2,3,4)
InChIKeyBNNQSWUQUWQAIF-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.77
Rot. Bonds2

About acetamide;pentane-2,3,4-trione

acetamide;pentane-2,3,4-trione (PubChem CID 175113234) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is acetamide;pentane-2,3,4-trione.

Molecular Properties

Compound Nameacetamide;pentane-2,3,4-trione
PubChem CID175113234
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Nameacetamide;pentane-2,3,4-trione
SMILESCC(=O)C(=O)C(C)=O.CC(N)=O
InChIInChI=1S/C5H6O3.C2H5NO/c1-3(6)5(8)4(2)7;1-2(3)4/h1-2H3;1H3,(H2,3,4)
InChIKeyBNNQSWUQUWQAIF-UHFFFAOYSA-N
XLogP-0.77
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze acetamide;pentane-2,3,4-trione 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

acetamide
CID 139024037
acetamide;titanium
CID 159756610
acetamide;alumane
CID 174673000
acetamide;bismuthane
CID 174469104
acetamide;rhodium(2+)
CID 159449063
acetamide;trimethylsilane
CID 158076897
acetamide;cyclopentane
CID 67941075
acetamide;carbamothioic S-acid
CID 160740835
acetamide;tetramethylazanium
CID 87267382
acetamide;ethanethioamide
CID 159993772
acetamide;bis(N-methylmethanamine)
CID 172694142
pentane-2,4-dione;pentane-2,3,4-trione
CID 88513222

Frequently Asked Questions

What is the IUPAC name of acetamide;pentane-2,3,4-trione?
The IUPAC name of acetamide;pentane-2,3,4-trione (CID 175113234) is acetamide;pentane-2,3,4-trione.
What is the SMILES notation for acetamide;pentane-2,3,4-trione?
The canonical SMILES for acetamide;pentane-2,3,4-trione is CC(=O)C(=O)C(C)=O.CC(N)=O.
What is the InChIKey of acetamide;pentane-2,3,4-trione?
The InChIKey is BNNQSWUQUWQAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3.C2H5NO/c1-3(6)5(8)4(2)7;1-2(3)4/h1-2H3;1H3,(H2,3,4).
What are the key properties of acetamide;pentane-2,3,4-trione?
acetamide;pentane-2,3,4-trione has a molecular weight of 173.17 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;pentane-2,3,4-trione is sourced from PubChem (CID 175113234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).