3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione

C15H11N3O3 — CID 102282409

IUPAC3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione
SMILESNc1ccc(-n2c(=O)[nH]c3ccccc3c(=O)c2=O)cc1
InChIInChI=1S/C15H11N3O3/c16-9-5-7-10(8-6-9)18-14(20)13(19)11-3-1-2-4-12(11)17-15(18)21/h1-8H,16H2,(H,17,21)
InChIKeyZFFNSJNHAMJGMG-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.62
Rot. Bonds1

About 3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione

3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione (PubChem CID 102282409) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione.

Molecular Properties

Compound Name3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione
PubChem CID102282409
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione
SMILESNc1ccc(-n2c(=O)[nH]c3ccccc3c(=O)c2=O)cc1
InChIInChI=1S/C15H11N3O3/c16-9-5-7-10(8-6-9)18-14(20)13(19)11-3-1-2-4-12(11)17-15(18)21/h1-8H,16H2,(H,17,21)
InChIKeyZFFNSJNHAMJGMG-UHFFFAOYSA-N
XLogP0.62
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-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

3-(4-aminophenyl)-1H-quinazoline-2,4-dione;ethane
CID 91428000
ethane;3-(4-methylphenyl)-1H-quinazoline-2,4-dione
CID 91492397
10H-acridin-9-one
CID 22753806
1-(4-aminophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 57451141
2-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]-N-propan-2-ylacetamide
CID 4075223
3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione
CID 17221479
3-naphthalen-1-yl-1H-quinazoline-2,4-dione
CID 11266204
3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 15134035
10H-acridin-9-one;ethane
CID 91525380
3-quinolin-3-yl-1H-quinazoline-2,4-dione
CID 17221486
7-amino-3-(2-aminophenyl)-1H-quinazoline-2,4-dione
CID 21275141
N-butyl-2-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]acetamide
CID 3600020

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione?
The IUPAC name of 3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione (CID 102282409) is 3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione.
What is the SMILES notation for 3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione?
The canonical SMILES for 3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione is Nc1ccc(-n2c(=O)[nH]c3ccccc3c(=O)c2=O)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione?
The InChIKey is ZFFNSJNHAMJGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c16-9-5-7-10(8-6-9)18-14(20)13(19)11-3-1-2-4-12(11)17-15(18)21/h1-8H,16H2,(H,17,21).
What are the key properties of 3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione?
3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione has a molecular weight of 281.27 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione is sourced from PubChem (CID 102282409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).