1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

C14H16BrClN2O2 — CID 104725437

IUPAC1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCc1cc(Br)c(N2CCC(=O)NC(C)(C)C2=O)cc1Cl
InChIInChI=1S/C14H16BrClN2O2/c1-8-6-9(15)11(7-10(8)16)18-5-4-12(19)17-14(2,3)13(18)20/h6-7H,4-5H2,1-3H3,(H,17,19)
InChIKeyWDULEQUDTJMYPU-UHFFFAOYSA-N
MW359.65 g/mol
LogP3.04
Rot. Bonds1

About 1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 104725437) has the molecular formula C14H16BrClN2O2 and a molecular weight of 359.65 g/mol. Its IUPAC name is 1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
PubChem CID104725437
Molecular FormulaC14H16BrClN2O2
Molecular Weight359.65 g/mol
Exact Mass358.01
IUPAC Name1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCc1cc(Br)c(N2CCC(=O)NC(C)(C)C2=O)cc1Cl
InChIInChI=1S/C14H16BrClN2O2/c1-8-6-9(15)11(7-10(8)16)18-5-4-12(19)17-14(2,3)13(18)20/h6-7H,4-5H2,1-3H3,(H,17,19)
InChIKeyWDULEQUDTJMYPU-UHFFFAOYSA-N
XLogP3.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.65
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (CID 104725437) is 1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is Cc1cc(Br)c(N2CCC(=O)NC(C)(C)C2=O)cc1Cl.
What is the InChIKey of 1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is WDULEQUDTJMYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O2/c1-8-6-9(15)11(7-10(8)16)18-5-4-12(19)17-14(2,3)13(18)20/h6-7H,4-5H2,1-3H3,(H,17,19).
What are the key properties of 1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 359.65 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 104725437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).