1,5,6-trimethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione

C12H16N2O2 — CID 139224650

IUPAC1,5,6-trimethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione
SMILESCC1=C2C(=CC(=O)C1=O)N(C)CCCN2C
InChIInChI=1S/C12H16N2O2/c1-8-11-9(7-10(15)12(8)16)13(2)5-4-6-14(11)3/h7H,4-6H2,1-3H3
InChIKeyXEGJOEZAOFVAMR-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.56
Rot. Bonds

About 1,5,6-trimethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione

1,5,6-trimethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione (PubChem CID 139224650) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1,5,6-trimethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione.

Molecular Properties

Compound Name1,5,6-trimethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione
PubChem CID139224650
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1,5,6-trimethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione
SMILESCC1=C2C(=CC(=O)C1=O)N(C)CCCN2C
InChIInChI=1S/C12H16N2O2/c1-8-11-9(7-10(15)12(8)16)13(2)5-4-6-14(11)3/h7H,4-6H2,1-3H3
InChIKeyXEGJOEZAOFVAMR-UHFFFAOYSA-N
XLogP0.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5,6-trimethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione?
The IUPAC name of 1,5,6-trimethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione (CID 139224650) is 1,5,6-trimethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione.
What is the SMILES notation for 1,5,6-trimethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione?
The canonical SMILES for 1,5,6-trimethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione is CC1=C2C(=CC(=O)C1=O)N(C)CCCN2C.
What is the InChIKey of 1,5,6-trimethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione?
The InChIKey is XEGJOEZAOFVAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-11-9(7-10(15)12(8)16)13(2)5-4-6-14(11)3/h7H,4-6H2,1-3H3.
What are the key properties of 1,5,6-trimethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione?
1,5,6-trimethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione has a molecular weight of 220.27 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trimethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione is sourced from PubChem (CID 139224650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).