1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid

C13H13ClN2O5 — CID 119356559

IUPAC1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H13ClN2O5/c14-10-7-9(16(20)21)4-3-8(10)6-12(17)15-5-1-2-11(15)13(18)19/h3-4,7,11H,1-2,5-6H2,(H,18,19)
InChIKeyXSHVPJQJRRFMBX-UHFFFAOYSA-N
MW312.71 g/mol
LogP1.87
Rot. Bonds4

About 1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid

1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 119356559) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID119356559
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Name1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H13ClN2O5/c14-10-7-9(16(20)21)4-3-8(10)6-12(17)15-5-1-2-11(15)13(18)19/h3-4,7,11H,1-2,5-6H2,(H,18,19)
InChIKeyXSHVPJQJRRFMBX-UHFFFAOYSA-N
XLogP1.87
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 51.87
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-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 43387148
1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid
CID 64558807
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119436072
1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356438
2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 172639804
1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356458
2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119471752
1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119356874
(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 78922399
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119485212
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride
CID 119594740

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid (CID 119356559) is 1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XSHVPJQJRRFMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c14-10-7-9(16(20)21)4-3-8(10)6-12(17)15-5-1-2-11(15)13(18)19/h3-4,7,11H,1-2,5-6H2,(H,18,19).
What are the key properties of 1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid?
1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 312.71 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119356559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).