3,4,5a,6-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

C9H10N2O2 — CID 139599829

IUPAC3,4,5a,6-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1CNC(=O)C2CC=CC=C2N1
InChIInChI=1S/C9H10N2O2/c12-8-5-10-9(13)6-3-1-2-4-7(6)11-8/h1-2,4,6H,3,5H2,(H,10,13)(H,11,12)
InChIKeyPVULLDRYISIRJC-UHFFFAOYSA-N
MW178.19 g/mol
LogP-0.31
Rot. Bonds

About 3,4,5a,6-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

3,4,5a,6-tetrahydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 139599829) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3,4,5a,6-tetrahydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3,4,5a,6-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID139599829
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name3,4,5a,6-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1CNC(=O)C2CC=CC=C2N1
InChIInChI=1S/C9H10N2O2/c12-8-5-10-9(13)6-3-1-2-4-7(6)11-8/h1-2,4,6H,3,5H2,(H,10,13)(H,11,12)
InChIKeyPVULLDRYISIRJC-UHFFFAOYSA-N
XLogP-0.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5a,6-tetrahydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3,4,5a,6-tetrahydro-1H-1,4-benzodiazepine-2,5-dione (CID 139599829) is 3,4,5a,6-tetrahydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3,4,5a,6-tetrahydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3,4,5a,6-tetrahydro-1H-1,4-benzodiazepine-2,5-dione is O=C1CNC(=O)C2CC=CC=C2N1.
What is the InChIKey of 3,4,5a,6-tetrahydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is PVULLDRYISIRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c12-8-5-10-9(13)6-3-1-2-4-7(6)11-8/h1-2,4,6H,3,5H2,(H,10,13)(H,11,12).
What are the key properties of 3,4,5a,6-tetrahydro-1H-1,4-benzodiazepine-2,5-dione?
3,4,5a,6-tetrahydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 178.19 g/mol, XLogP of -0.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5a,6-tetrahydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 139599829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).