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

C12H11ClN2O5 — CID 43387148

IUPAC1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H11ClN2O5/c13-9-4-3-7(15(19)20)6-8(9)11(16)14-5-1-2-10(14)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)
InChIKeyBGNQNZWTPSZVBS-UHFFFAOYSA-N
MW298.68 g/mol
LogP1.94
Rot. Bonds3

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

1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 43387148) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID43387148
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Name1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H11ClN2O5/c13-9-4-3-7(15(19)20)6-8(9)11(16)14-5-1-2-10(14)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)
InChIKeyBGNQNZWTPSZVBS-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
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-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119356874
1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356559
(2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841965
(2R)-1-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119371445
(2R)-1-(2-chloro-4-nitrobenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 94061702
(2R)-1-(2-chloro-5-hydroxybenzoyl)piperidine-2-carboxylic acid
CID 106500348
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416
(2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 41273093
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137837
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid (CID 43387148) is 1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BGNQNZWTPSZVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c13-9-4-3-7(15(19)20)6-8(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-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 298.68 g/mol, XLogP of 1.94, 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-2-carboxylic acid is sourced from PubChem (CID 43387148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).