1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid

C12H10BrFN2O5 — CID 119355289

IUPAC1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2Br)C1
InChIInChI=1S/C12H10BrFN2O5/c13-10-8(3-7(14)4-9(10)16(20)21)11(17)15-2-1-6(5-15)12(18)19/h3-4,6H,1-2,5H2,(H,18,19)
InChIKeyMSGMQPOLSQKLHG-UHFFFAOYSA-N
MW361.12 g/mol
LogP2.04
Rot. Bonds3

About 1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid

1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 119355289) has the molecular formula C12H10BrFN2O5 and a molecular weight of 361.12 g/mol. Its IUPAC name is 1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID119355289
Molecular FormulaC12H10BrFN2O5
Molecular Weight361.12 g/mol
Exact Mass359.98
IUPAC Name1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2Br)C1
InChIInChI=1S/C12H10BrFN2O5/c13-10-8(3-7(14)4-9(10)16(20)21)11(17)15-2-1-6(5-15)12(18)19/h3-4,6H,1-2,5H2,(H,18,19)
InChIKeyMSGMQPOLSQKLHG-UHFFFAOYSA-N
XLogP2.04
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.12
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125147601
(2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492338
[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107122675
(2-bromo-5-fluoro-3-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 96536538
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63006897
(4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123451
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride
CID 119934188
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123572
4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
CID 122126307

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid (CID 119355289) is 1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2Br)C1.
What is the InChIKey of 1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MSGMQPOLSQKLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O5/c13-10-8(3-7(14)4-9(10)16(20)21)11(17)15-2-1-6(5-15)12(18)19/h3-4,6H,1-2,5H2,(H,18,19).
What are the key properties of 1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 361.12 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).