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

C15H18BrClN2O2 — CID 81256348

IUPAC1-(2-bromo-4-chlorophenyl)-3,3-diethyl-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CCN(c2ccc(Cl)cc2Br)C1=O
InChIInChI=1S/C15H18BrClN2O2/c1-3-15(4-2)14(21)19(8-7-13(20)18-15)12-6-5-10(17)9-11(12)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,20)
InChIKeyIUCHEBLWGZZQQI-UHFFFAOYSA-N
MW373.68 g/mol
LogP3.51
Rot. Bonds3

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

1-(2-bromo-4-chlorophenyl)-3,3-diethyl-1,4-diazepane-2,5-dione (PubChem CID 81256348) has the molecular formula C15H18BrClN2O2 and a molecular weight of 373.68 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)-3,3-diethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)-3,3-diethyl-1,4-diazepane-2,5-dione
PubChem CID81256348
Molecular FormulaC15H18BrClN2O2
Molecular Weight373.68 g/mol
Exact Mass372.02
IUPAC Name1-(2-bromo-4-chlorophenyl)-3,3-diethyl-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CCN(c2ccc(Cl)cc2Br)C1=O
InChIInChI=1S/C15H18BrClN2O2/c1-3-15(4-2)14(21)19(8-7-13(20)18-15)12-6-5-10(17)9-11(12)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,20)
InChIKeyIUCHEBLWGZZQQI-UHFFFAOYSA-N
XLogP3.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.68
LogP ≤ 53.51
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-chlorophenyl)-3,3-diethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)-3,3-diethyl-1,4-diazepane-2,5-dione (CID 81256348) is 1-(2-bromo-4-chlorophenyl)-3,3-diethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)-3,3-diethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)-3,3-diethyl-1,4-diazepane-2,5-dione is CCC1(CC)NC(=O)CCN(c2ccc(Cl)cc2Br)C1=O.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)-3,3-diethyl-1,4-diazepane-2,5-dione?
The InChIKey is IUCHEBLWGZZQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN2O2/c1-3-15(4-2)14(21)19(8-7-13(20)18-15)12-6-5-10(17)9-11(12)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,20).
What are the key properties of 1-(2-bromo-4-chlorophenyl)-3,3-diethyl-1,4-diazepane-2,5-dione?
1-(2-bromo-4-chlorophenyl)-3,3-diethyl-1,4-diazepane-2,5-dione has a molecular weight of 373.68 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)-3,3-diethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 81256348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).