9-chloro-3,6-dimethyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C11H11ClN2O2 — CID 170859681

IUPAC9-chloro-3,6-dimethyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCc1ccc(Cl)c2c1C(=O)NC(C)C(=O)N2
InChIInChI=1S/C11H11ClN2O2/c1-5-3-4-7(12)9-8(5)11(16)13-6(2)10(15)14-9/h3-4,6H,1-2H3,(H,13,16)(H,14,15)
InChIKeyAWARSGGHVKPNQV-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.72
Rot. Bonds

About 9-chloro-3,6-dimethyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

9-chloro-3,6-dimethyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 170859681) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 9-chloro-3,6-dimethyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name9-chloro-3,6-dimethyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID170859681
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name9-chloro-3,6-dimethyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCc1ccc(Cl)c2c1C(=O)NC(C)C(=O)N2
InChIInChI=1S/C11H11ClN2O2/c1-5-3-4-7(12)9-8(5)11(16)13-6(2)10(15)14-9/h3-4,6H,1-2H3,(H,13,16)(H,14,15)
InChIKeyAWARSGGHVKPNQV-UHFFFAOYSA-N
XLogP1.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3,6-dimethyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 9-chloro-3,6-dimethyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 170859681) is 9-chloro-3,6-dimethyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 9-chloro-3,6-dimethyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 9-chloro-3,6-dimethyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is Cc1ccc(Cl)c2c1C(=O)NC(C)C(=O)N2.
What is the InChIKey of 9-chloro-3,6-dimethyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is AWARSGGHVKPNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-5-3-4-7(12)9-8(5)11(16)13-6(2)10(15)14-9/h3-4,6H,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 9-chloro-3,6-dimethyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
9-chloro-3,6-dimethyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 238.67 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3,6-dimethyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 170859681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).