6H-1,2-benzodiazepine-4,7-dione

C9H6N2O2 — CID 140518023

IUPAC6H-1,2-benzodiazepine-4,7-dione
SMILESO=C1C=Cc2nncc(=O)cc2C1
InChIInChI=1S/C9H6N2O2/c12-7-1-2-9-6(3-7)4-8(13)5-10-11-9/h1-2,4-5H,3H2
InChIKeyBBQGORZUWCUBPB-UHFFFAOYSA-N
MW174.16 g/mol
LogP-0.02
Rot. Bonds

About 6H-1,2-benzodiazepine-4,7-dione

6H-1,2-benzodiazepine-4,7-dione (PubChem CID 140518023) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 6H-1,2-benzodiazepine-4,7-dione.

Molecular Properties

Compound Name6H-1,2-benzodiazepine-4,7-dione
PubChem CID140518023
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name6H-1,2-benzodiazepine-4,7-dione
SMILESO=C1C=Cc2nncc(=O)cc2C1
InChIInChI=1S/C9H6N2O2/c12-7-1-2-9-6(3-7)4-8(13)5-10-11-9/h1-2,4-5H,3H2
InChIKeyBBQGORZUWCUBPB-UHFFFAOYSA-N
XLogP-0.02
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6H-1,2-benzodiazepine-4,7-dione?
The IUPAC name of 6H-1,2-benzodiazepine-4,7-dione (CID 140518023) is 6H-1,2-benzodiazepine-4,7-dione.
What is the SMILES notation for 6H-1,2-benzodiazepine-4,7-dione?
The canonical SMILES for 6H-1,2-benzodiazepine-4,7-dione is O=C1C=Cc2nncc(=O)cc2C1.
What is the InChIKey of 6H-1,2-benzodiazepine-4,7-dione?
The InChIKey is BBQGORZUWCUBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-7-1-2-9-6(3-7)4-8(13)5-10-11-9/h1-2,4-5H,3H2.
What are the key properties of 6H-1,2-benzodiazepine-4,7-dione?
6H-1,2-benzodiazepine-4,7-dione has a molecular weight of 174.16 g/mol, XLogP of -0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-1,2-benzodiazepine-4,7-dione is sourced from PubChem (CID 140518023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).