1-(2-bromo-5-methylphenyl)-3-tert-butyl-1,4-diazepane-2,5-dione

C16H21BrN2O2 — CID 82751001

IUPAC1-(2-bromo-5-methylphenyl)-3-tert-butyl-1,4-diazepane-2,5-dione
SMILESCc1ccc(Br)c(N2CCC(=O)NC(C(C)(C)C)C2=O)c1
InChIInChI=1S/C16H21BrN2O2/c1-10-5-6-11(17)12(9-10)19-8-7-13(20)18-14(15(19)21)16(2,3)4/h5-6,9,14H,7-8H2,1-4H3,(H,18,20)
InChIKeyYBUMIRSNCPKOSL-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.03
Rot. Bonds1

About 1-(2-bromo-5-methylphenyl)-3-tert-butyl-1,4-diazepane-2,5-dione

1-(2-bromo-5-methylphenyl)-3-tert-butyl-1,4-diazepane-2,5-dione (PubChem CID 82751001) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-3-tert-butyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-3-tert-butyl-1,4-diazepane-2,5-dione
PubChem CID82751001
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-(2-bromo-5-methylphenyl)-3-tert-butyl-1,4-diazepane-2,5-dione
SMILESCc1ccc(Br)c(N2CCC(=O)NC(C(C)(C)C)C2=O)c1
InChIInChI=1S/C16H21BrN2O2/c1-10-5-6-11(17)12(9-10)19-8-7-13(20)18-14(15(19)21)16(2,3)4/h5-6,9,14H,7-8H2,1-4H3,(H,18,20)
InChIKeyYBUMIRSNCPKOSL-UHFFFAOYSA-N
XLogP3.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.03
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-methylphenyl)-3-tert-butyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-3-tert-butyl-1,4-diazepane-2,5-dione (CID 82751001) is 1-(2-bromo-5-methylphenyl)-3-tert-butyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-3-tert-butyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-3-tert-butyl-1,4-diazepane-2,5-dione is Cc1ccc(Br)c(N2CCC(=O)NC(C(C)(C)C)C2=O)c1.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-3-tert-butyl-1,4-diazepane-2,5-dione?
The InChIKey is YBUMIRSNCPKOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-10-5-6-11(17)12(9-10)19-8-7-13(20)18-14(15(19)21)16(2,3)4/h5-6,9,14H,7-8H2,1-4H3,(H,18,20).
What are the key properties of 1-(2-bromo-5-methylphenyl)-3-tert-butyl-1,4-diazepane-2,5-dione?
1-(2-bromo-5-methylphenyl)-3-tert-butyl-1,4-diazepane-2,5-dione has a molecular weight of 353.26 g/mol, XLogP of 3.03, 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-methylphenyl)-3-tert-butyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 82751001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).