3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione

C11H11BrN2O2 — CID 45024476

IUPAC3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)C(Br)N(C)C(=O)c2ccccc21
InChIInChI=1S/C11H11BrN2O2/c1-13-8-6-4-3-5-7(8)10(15)14(2)9(12)11(13)16/h3-6,9H,1-2H3
InChIKeyLTMSKLJWQWAPOB-UHFFFAOYSA-N
MW283.12 g/mol
LogP1.46
Rot. Bonds

About 3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione

3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione (PubChem CID 45024476) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is 3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione
PubChem CID45024476
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Name3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)C(Br)N(C)C(=O)c2ccccc21
InChIInChI=1S/C11H11BrN2O2/c1-13-8-6-4-3-5-7(8)10(15)14(2)9(12)11(13)16/h3-6,9H,1-2H3
InChIKeyLTMSKLJWQWAPOB-UHFFFAOYSA-N
XLogP1.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 58780288
3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
CID 22312383
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2-(4-fluorophenyl)-1,3-dimethyl-2H-quinazolin-4-one
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CID 7106412
2-(2-chlorophenyl)-1,3-dimethyl-2H-quinazolin-4-one
CID 3121405
3-ethylidene-1-methylindol-2-one
CID 85157103
1-hydroxy-2-imino-4-methyl-3-phenyl-3H-1,4-benzodiazepin-5-one
CID 21428199
3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 89225778
(3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione
CID 10544857
3-(difluoromethyl)-1,4-dimethyl-3H-quinoxalin-2-one
CID 164577895

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione (CID 45024476) is 3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione is CN1C(=O)C(Br)N(C)C(=O)c2ccccc21.
What is the InChIKey of 3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione?
The InChIKey is LTMSKLJWQWAPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-13-8-6-4-3-5-7(8)10(15)14(2)9(12)11(13)16/h3-6,9H,1-2H3.
What are the key properties of 3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione?
3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione has a molecular weight of 283.12 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 45024476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).