2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid

C11H10BrNO3 — CID 21076113

IUPAC2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1CCC(Br)C1=O
InChIInChI=1S/C11H10BrNO3/c12-8-5-6-13(10(8)14)9-4-2-1-3-7(9)11(15)16/h1-4,8H,5-6H2,(H,15,16)
InChIKeyXFPHFGWCVRATMQ-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.88
Rot. Bonds2

About 2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid

2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 21076113) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is 2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID21076113
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1CCC(Br)C1=O
InChIInChI=1S/C11H10BrNO3/c12-8-5-6-13(10(8)14)9-4-2-1-3-7(9)11(15)16/h1-4,8H,5-6H2,(H,15,16)
InChIKeyXFPHFGWCVRATMQ-UHFFFAOYSA-N
XLogP1.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 97300292
3-bromo-1-(2,3-dichlorophenyl)pyrrolidin-2-one
CID 63787709
3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one
CID 107639727
2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid
CID 117372986
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid
CID 22292557
2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795286
(3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one
CID 95212398
3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one
CID 63788916
1-(2-carboxyphenyl)piperidine-4-carboxylic acid
CID 82537864
2-[(1S,2S,6S,7S,8S,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98152411
(3S)-3-bromo-1-pyridin-2-ylpyrrolidin-2-one
CID 70147922
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid (CID 21076113) is 2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid is O=C(O)c1ccccc1N1CCC(Br)C1=O.
What is the InChIKey of 2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is XFPHFGWCVRATMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c12-8-5-6-13(10(8)14)9-4-2-1-3-7(9)11(15)16/h1-4,8H,5-6H2,(H,15,16).
What are the key properties of 2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid?
2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 284.11 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 21076113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).