3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride

C12H15ClN2O2 — CID 172764776

IUPAC3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride
SMILESCN1C(=O)C(C)(C)C(=O)Nc2ccccc21.Cl
InChIInChI=1S/C12H14N2O2.ClH/c1-12(2)10(15)13-8-6-4-5-7-9(8)14(3)11(12)16;/h4-7H,1-3H3,(H,13,15);1H
InChIKeyMDXCWAOJLGEFJW-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.05
Rot. Bonds

About 3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride

3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride (PubChem CID 172764776) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride
PubChem CID172764776
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride
SMILESCN1C(=O)C(C)(C)C(=O)Nc2ccccc21.Cl
InChIInChI=1S/C12H14N2O2.ClH/c1-12(2)10(15)13-8-6-4-5-7-9(8)14(3)11(12)16;/h4-7H,1-3H3,(H,13,15);1H
InChIKeyMDXCWAOJLGEFJW-UHFFFAOYSA-N
XLogP2.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride?
The IUPAC name of 3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride (CID 172764776) is 3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride.
What is the SMILES notation for 3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride?
The canonical SMILES for 3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride is CN1C(=O)C(C)(C)C(=O)Nc2ccccc21.Cl.
What is the InChIKey of 3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride?
The InChIKey is MDXCWAOJLGEFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.ClH/c1-12(2)10(15)13-8-6-4-5-7-9(8)14(3)11(12)16;/h4-7H,1-3H3,(H,13,15);1H.
What are the key properties of 3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride?
3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride has a molecular weight of 254.72 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride is sourced from PubChem (CID 172764776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).