1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid

C12H11ClN2O5 — CID 63030602

IUPAC1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C12H11ClN2O5/c13-10-2-1-8(15(19)20)5-9(10)11(16)14-4-3-7(6-14)12(17)18/h1-2,5,7H,3-4,6H2,(H,17,18)
InChIKeyWFHGECRMABICKT-UHFFFAOYSA-N
MW298.68 g/mol
LogP1.79
Rot. Bonds3

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

1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63030602) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID63030602
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Name1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C12H11ClN2O5/c13-10-2-1-8(15(19)20)5-9(10)11(16)14-4-3-7(6-14)12(17)18/h1-2,5,7H,3-4,6H2,(H,17,18)
InChIKeyWFHGECRMABICKT-UHFFFAOYSA-N
XLogP1.79
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 51.79
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

1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
CID 43082274
(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 115686859
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052
(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 115667738
(2-chloro-5-nitrophenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 75370875
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349870
1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 120512682
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 43387148
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid (CID 63030602) is 1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of 1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WFHGECRMABICKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c13-10-2-1-8(15(19)20)5-9(10)11(16)14-4-3-7(6-14)12(17)18/h1-2,5,7H,3-4,6H2,(H,17,18).
What are the key properties of 1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 298.68 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).