1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione

C12H13BrN2O2 — CID 64962058

IUPAC1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione
SMILESCc1ccc(N2CCC(=O)NCC2=O)c(Br)c1
InChIInChI=1S/C12H13BrN2O2/c1-8-2-3-10(9(13)6-8)15-5-4-11(16)14-7-12(15)17/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKeyYXNRWYZWJCNQOY-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.61
Rot. Bonds1

About 1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione

1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione (PubChem CID 64962058) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione
PubChem CID64962058
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione
SMILESCc1ccc(N2CCC(=O)NCC2=O)c(Br)c1
InChIInChI=1S/C12H13BrN2O2/c1-8-2-3-10(9(13)6-8)15-5-4-11(16)14-7-12(15)17/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKeyYXNRWYZWJCNQOY-UHFFFAOYSA-N
XLogP1.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione (CID 64962058) is 1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione is Cc1ccc(N2CCC(=O)NCC2=O)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione?
The InChIKey is YXNRWYZWJCNQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-8-2-3-10(9(13)6-8)15-5-4-11(16)14-7-12(15)17/h2-3,6H,4-5,7H2,1H3,(H,14,16).
What are the key properties of 1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione?
1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione has a molecular weight of 297.15 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64962058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).