1-ethyl-7-hydroxy-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione

C13H16N2O3 — CID 50943220

IUPAC1-ethyl-7-hydroxy-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)Nc2cc(O)ccc21
InChIInChI=1S/C13H16N2O3/c1-4-15-10-6-5-8(16)7-9(10)14-11(17)13(2,3)12(15)18/h5-7,16H,4H2,1-3H3,(H,14,17)
InChIKeyVQMIEDSFTNSCRE-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.72
Rot. Bonds1

About 1-ethyl-7-hydroxy-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione

1-ethyl-7-hydroxy-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione (PubChem CID 50943220) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-ethyl-7-hydroxy-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-7-hydroxy-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione
PubChem CID50943220
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-ethyl-7-hydroxy-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)Nc2cc(O)ccc21
InChIInChI=1S/C13H16N2O3/c1-4-15-10-6-5-8(16)7-9(10)14-11(17)13(2,3)12(15)18/h5-7,16H,4H2,1-3H3,(H,14,17)
InChIKeyVQMIEDSFTNSCRE-UHFFFAOYSA-N
XLogP1.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-hydroxy-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-7-hydroxy-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione (CID 50943220) is 1-ethyl-7-hydroxy-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-7-hydroxy-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-7-hydroxy-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)Nc2cc(O)ccc21.
What is the InChIKey of 1-ethyl-7-hydroxy-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione?
The InChIKey is VQMIEDSFTNSCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-4-15-10-6-5-8(16)7-9(10)14-11(17)13(2,3)12(15)18/h5-7,16H,4H2,1-3H3,(H,14,17).
What are the key properties of 1-ethyl-7-hydroxy-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione?
1-ethyl-7-hydroxy-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione has a molecular weight of 248.28 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-hydroxy-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 50943220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).