5-amino-2H-1,2-benzodiazepine-3,4-dione

C9H7N3O2 — CID 54504639

IUPAC5-amino-2H-1,2-benzodiazepine-3,4-dione
SMILESNc1c(=O)c(=O)[nH]nc2ccccc12
InChIInChI=1S/C9H7N3O2/c10-7-5-3-1-2-4-6(5)11-12-9(14)8(7)13/h1-4H,(H3,10,12,13,14)
InChIKeyYEVFLDKYAHRNOJ-UHFFFAOYSA-N
MW189.17 g/mol
LogP-0.13
Rot. Bonds

About 5-amino-2H-1,2-benzodiazepine-3,4-dione

5-amino-2H-1,2-benzodiazepine-3,4-dione (PubChem CID 54504639) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 5-amino-2H-1,2-benzodiazepine-3,4-dione.

Molecular Properties

Compound Name5-amino-2H-1,2-benzodiazepine-3,4-dione
PubChem CID54504639
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name5-amino-2H-1,2-benzodiazepine-3,4-dione
SMILESNc1c(=O)c(=O)[nH]nc2ccccc12
InChIInChI=1S/C9H7N3O2/c10-7-5-3-1-2-4-6(5)11-12-9(14)8(7)13/h1-4H,(H3,10,12,13,14)
InChIKeyYEVFLDKYAHRNOJ-UHFFFAOYSA-N
XLogP-0.13
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2H-1,2-benzodiazepine-3,4-dione?
The IUPAC name of 5-amino-2H-1,2-benzodiazepine-3,4-dione (CID 54504639) is 5-amino-2H-1,2-benzodiazepine-3,4-dione.
What is the SMILES notation for 5-amino-2H-1,2-benzodiazepine-3,4-dione?
The canonical SMILES for 5-amino-2H-1,2-benzodiazepine-3,4-dione is Nc1c(=O)c(=O)[nH]nc2ccccc12.
What is the InChIKey of 5-amino-2H-1,2-benzodiazepine-3,4-dione?
The InChIKey is YEVFLDKYAHRNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c10-7-5-3-1-2-4-6(5)11-12-9(14)8(7)13/h1-4H,(H3,10,12,13,14).
What are the key properties of 5-amino-2H-1,2-benzodiazepine-3,4-dione?
5-amino-2H-1,2-benzodiazepine-3,4-dione has a molecular weight of 189.17 g/mol, XLogP of -0.13, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2H-1,2-benzodiazepine-3,4-dione is sourced from PubChem (CID 54504639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).