1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid

C12H11BrN2O5 — CID 119356874

IUPAC1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H11BrN2O5/c13-9-6-7(15(19)20)3-4-8(9)11(16)14-5-1-2-10(14)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)
InChIKeyFPZZTQDAHCYKTN-UHFFFAOYSA-N
MW343.13 g/mol
LogP2.05
Rot. Bonds3

About 1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid

1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 119356874) has the molecular formula C12H11BrN2O5 and a molecular weight of 343.13 g/mol. Its IUPAC name is 1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID119356874
Molecular FormulaC12H11BrN2O5
Molecular Weight343.13 g/mol
Exact Mass341.99
IUPAC Name1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H11BrN2O5/c13-9-6-7(15(19)20)3-4-8(9)11(16)14-5-1-2-10(14)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)
InChIKeyFPZZTQDAHCYKTN-UHFFFAOYSA-N
XLogP2.05
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 52.05
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

(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 78922399
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 43387148
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride
CID 119632797
1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349870
(2R)-1-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119371445
(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137837
1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212
1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 79723645
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
(2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 113281253
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid (CID 119356874) is 1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FPZZTQDAHCYKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O5/c13-9-6-7(15(19)20)3-4-8(9)11(16)14-5-1-2-10(14)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18).
What are the key properties of 1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 343.13 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119356874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).