1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid

C13H15BrN2O3 — CID 84607636

IUPAC1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid
SMILESCc1ccc(N2CC(C(=O)O)CNCC2=O)c(Br)c1
InChIInChI=1S/C13H15BrN2O3/c1-8-2-3-11(10(14)4-8)16-7-9(13(18)19)5-15-6-12(16)17/h2-4,9,15H,5-7H2,1H3,(H,18,19)
InChIKeyQPRUWGFEKQQCAW-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.39
Rot. Bonds2

About 1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid

1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid (PubChem CID 84607636) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid
PubChem CID84607636
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid
SMILESCc1ccc(N2CC(C(=O)O)CNCC2=O)c(Br)c1
InChIInChI=1S/C13H15BrN2O3/c1-8-2-3-11(10(14)4-8)16-7-9(13(18)19)5-15-6-12(16)17/h2-4,9,15H,5-7H2,1H3,(H,18,19)
InChIKeyQPRUWGFEKQQCAW-UHFFFAOYSA-N
XLogP1.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid
CID 84607638
1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688070
1-(2-bromo-4-methylphenyl)-N-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113190339
(3R)-1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076266
1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828
1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione
CID 64962058
1-(2-bromo-4-methylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113190318
4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one
CID 82307419
1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711701
2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid
CID 84610221
1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691005
1-(6-bromo-2-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691094

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid (CID 84607636) is 1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid is Cc1ccc(N2CC(C(=O)O)CNCC2=O)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid?
The InChIKey is QPRUWGFEKQQCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8-2-3-11(10(14)4-8)16-7-9(13(18)19)5-15-6-12(16)17/h2-4,9,15H,5-7H2,1H3,(H,18,19).
What are the key properties of 1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid?
1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid has a molecular weight of 327.18 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 84607636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).