1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione

C12H12BrClN2O2 — CID 64963380

IUPAC1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(c2ccc(Br)cc2Cl)C1=O
InChIInChI=1S/C12H12BrClN2O2/c1-7-12(18)16(5-4-11(17)15-7)10-3-2-8(13)6-9(10)14/h2-3,6-7H,4-5H2,1H3,(H,15,17)
InChIKeyPZYQSLCZLQNJDG-UHFFFAOYSA-N
MW331.60 g/mol
LogP2.34
Rot. Bonds1

About 1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione

1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64963380) has the molecular formula C12H12BrClN2O2 and a molecular weight of 331.60 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64963380
Molecular FormulaC12H12BrClN2O2
Molecular Weight331.60 g/mol
Exact Mass329.98
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(c2ccc(Br)cc2Cl)C1=O
InChIInChI=1S/C12H12BrClN2O2/c1-7-12(18)16(5-4-11(17)15-7)10-3-2-8(13)6-9(10)14/h2-3,6-7H,4-5H2,1H3,(H,15,17)
InChIKeyPZYQSLCZLQNJDG-UHFFFAOYSA-N
XLogP2.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 107604189
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64963684
1-(5-bromo-2-chlorophenyl)-3-methylpiperazine-2,5-dione
CID 64970237
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64961356
1-(3-bromoquinolin-8-yl)-3-methyl-1,4-diazepane-2,5-dione
CID 116785723
1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione
CID 81290854
1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64962609
1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione
CID 64963427
1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one
CID 54973373
1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64964250
(1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6593670
1-(5-bromo-2-chlorophenyl)-1,3-diazinane-2,4-dione
CID 79776913

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione (CID 64963380) is 1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione is CC1NC(=O)CCN(c2ccc(Br)cc2Cl)C1=O.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is PZYQSLCZLQNJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2/c1-7-12(18)16(5-4-11(17)15-7)10-3-2-8(13)6-9(10)14/h2-3,6-7H,4-5H2,1H3,(H,15,17).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione?
1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 331.60 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64963380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).