1,5-dihydro-1,5-benzodiazepine-2,3,4-trione

C9H6N2O3 — CID 12917041

IUPAC1,5-dihydro-1,5-benzodiazepine-2,3,4-trione
SMILESO=c1[nH]c2ccccc2[nH]c(=O)c1=O
InChIInChI=1S/C9H6N2O3/c12-7-8(13)10-5-3-1-2-4-6(5)11-9(7)14/h1-4H,(H2,10,11,12,13,14)
InChIKeyLPTJUMCCSJMSHZ-UHFFFAOYSA-N
MW190.16 g/mol
LogP-0.42
Rot. Bonds

About 1,5-dihydro-1,5-benzodiazepine-2,3,4-trione

1,5-dihydro-1,5-benzodiazepine-2,3,4-trione (PubChem CID 12917041) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 1,5-dihydro-1,5-benzodiazepine-2,3,4-trione.

Molecular Properties

Compound Name1,5-dihydro-1,5-benzodiazepine-2,3,4-trione
PubChem CID12917041
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name1,5-dihydro-1,5-benzodiazepine-2,3,4-trione
SMILESO=c1[nH]c2ccccc2[nH]c(=O)c1=O
InChIInChI=1S/C9H6N2O3/c12-7-8(13)10-5-3-1-2-4-6(5)11-9(7)14/h1-4H,(H2,10,11,12,13,14)
InChIKeyLPTJUMCCSJMSHZ-UHFFFAOYSA-N
XLogP-0.42
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,5-dihydro-1,5-benzodiazepine-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

1,3-dihydrobenzimidazol-2-one;zinc
CID 174871541
10H-acridin-9-one
CID 22753806
4-amino-3-phenyl-1H-quinolin-2-one
CID 2784967
10H-acridin-9-one;ethane
CID 91525380
3-(18F)fluoro-1H-quinolin-2-one
CID 158117840
4H-diazeto[3,4-c]quinolin-3-one
CID 136619278
6,13-diazatetracyclo[12.4.0.02,5.07,12]octadeca-1(18),2(5),7,9,11,14,16-heptaene-3,4-dione
CID 51038700
3-hydroxy-1H-quinolin-2-one
CID 162237175
3-hydroxy-1H-quinolin-2-one
CID 818159
copper bis(2-oxo-1H-quinolin-3-olate)
CID 67199859
2-sulfonyl-1,3-dihydrobenzimidazole
CID 10419816
2,5-dihydropyridazino[4,5-b]quinoline-1,10-dione
CID 22321575

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydro-1,5-benzodiazepine-2,3,4-trione?
The IUPAC name of 1,5-dihydro-1,5-benzodiazepine-2,3,4-trione (CID 12917041) is 1,5-dihydro-1,5-benzodiazepine-2,3,4-trione.
What is the SMILES notation for 1,5-dihydro-1,5-benzodiazepine-2,3,4-trione?
The canonical SMILES for 1,5-dihydro-1,5-benzodiazepine-2,3,4-trione is O=c1[nH]c2ccccc2[nH]c(=O)c1=O.
What is the InChIKey of 1,5-dihydro-1,5-benzodiazepine-2,3,4-trione?
The InChIKey is LPTJUMCCSJMSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c12-7-8(13)10-5-3-1-2-4-6(5)11-9(7)14/h1-4H,(H2,10,11,12,13,14).
What are the key properties of 1,5-dihydro-1,5-benzodiazepine-2,3,4-trione?
1,5-dihydro-1,5-benzodiazepine-2,3,4-trione has a molecular weight of 190.16 g/mol, XLogP of -0.42, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydro-1,5-benzodiazepine-2,3,4-trione is sourced from PubChem (CID 12917041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).