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

C9H6N2O2 — CID 23354073

IUPAC1H-1,5-benzodiazepine-2,3-dione
SMILESO=c1cnc2ccccc2[nH]c1=O
InChIInChI=1S/C9H6N2O2/c12-8-5-10-6-3-1-2-4-7(6)11-9(8)13/h1-5H,(H,11,12,13)
InChIKeyNVOCXFKFWLYCQI-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.28
Rot. Bonds

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

1H-1,5-benzodiazepine-2,3-dione (PubChem CID 23354073) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 1H-1,5-benzodiazepine-2,3-dione.

Molecular Properties

Compound Name1H-1,5-benzodiazepine-2,3-dione
PubChem CID23354073
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name1H-1,5-benzodiazepine-2,3-dione
SMILESO=c1cnc2ccccc2[nH]c1=O
InChIInChI=1S/C9H6N2O2/c12-8-5-10-6-3-1-2-4-7(6)11-9(8)13/h1-5H,(H,11,12,13)
InChIKeyNVOCXFKFWLYCQI-UHFFFAOYSA-N
XLogP0.28
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1H-1,5-benzodiazepine-2,3-dione?
The IUPAC name of 1H-1,5-benzodiazepine-2,3-dione (CID 23354073) is 1H-1,5-benzodiazepine-2,3-dione.
What is the SMILES notation for 1H-1,5-benzodiazepine-2,3-dione?
The canonical SMILES for 1H-1,5-benzodiazepine-2,3-dione is O=c1cnc2ccccc2[nH]c1=O.
What is the InChIKey of 1H-1,5-benzodiazepine-2,3-dione?
The InChIKey is NVOCXFKFWLYCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-8-5-10-6-3-1-2-4-7(6)11-9(8)13/h1-5H,(H,11,12,13).
What are the key properties of 1H-1,5-benzodiazepine-2,3-dione?
1H-1,5-benzodiazepine-2,3-dione has a molecular weight of 174.16 g/mol, XLogP of 0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,5-benzodiazepine-2,3-dione is sourced from PubChem (CID 23354073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).