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

C11H11ClN2O4 — CID 113315902

IUPAC1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O4/c12-7-3-4-8(14(17)18)10(6-7)13-5-1-2-9(13)11(15)16/h3-4,6,9H,1-2,5H2,(H,15,16)
InChIKeyPYDSPDBFVCMQPG-UHFFFAOYSA-N
MW270.67 g/mol
LogP2.30
Rot. Bonds3

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

1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 113315902) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
PubChem CID113315902
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Name1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O4/c12-7-3-4-8(14(17)18)10(6-7)13-5-1-2-9(13)11(15)16/h3-4,6,9H,1-2,5H2,(H,15,16)
InChIKeyPYDSPDBFVCMQPG-UHFFFAOYSA-N
XLogP2.30
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.30
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-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422384
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115471938
1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 134032255
1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 2950306
[1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
CID 115471870
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072
1-(5-chloro-2-nitrophenyl)piperidine-4-carboxamide
CID 3890485
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid
CID 64563921
methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate
CID 104775116

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid (CID 113315902) is 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PYDSPDBFVCMQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c12-7-3-4-8(14(17)18)10(6-7)13-5-1-2-9(13)11(15)16/h3-4,6,9H,1-2,5H2,(H,15,16).
What are the key properties of 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid?
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 270.67 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 113315902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).