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

C13H18N2O2 — CID 139224652

IUPAC1,5-diethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione
SMILESCCN1CCCN(CC)C2=CC(=O)C(=O)C=C21
InChIInChI=1S/C13H18N2O2/c1-3-14-6-5-7-15(4-2)11-9-13(17)12(16)8-10(11)14/h8-9H,3-7H2,1-2H3
InChIKeyAYOUOUXVWCZLMN-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.95
Rot. Bonds2

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

1,5-diethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione (PubChem CID 139224652) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1,5-diethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione.

Molecular Properties

Compound Name1,5-diethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione
PubChem CID139224652
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1,5-diethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione
SMILESCCN1CCCN(CC)C2=CC(=O)C(=O)C=C21
InChIInChI=1S/C13H18N2O2/c1-3-14-6-5-7-15(4-2)11-9-13(17)12(16)8-10(11)14/h8-9H,3-7H2,1-2H3
InChIKeyAYOUOUXVWCZLMN-UHFFFAOYSA-N
XLogP0.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.95
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-diethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione?
The IUPAC name of 1,5-diethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione (CID 139224652) is 1,5-diethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione.
What is the SMILES notation for 1,5-diethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione?
The canonical SMILES for 1,5-diethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione is CCN1CCCN(CC)C2=CC(=O)C(=O)C=C21.
What is the InChIKey of 1,5-diethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione?
The InChIKey is AYOUOUXVWCZLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-14-6-5-7-15(4-2)11-9-13(17)12(16)8-10(11)14/h8-9H,3-7H2,1-2H3.
What are the key properties of 1,5-diethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione?
1,5-diethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione has a molecular weight of 234.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione is sourced from PubChem (CID 139224652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).