1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid

C14H17ClN2O4 — CID 63147472

IUPAC1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17ClN2O4/c1-2-5-14(13(18)19)6-7-16(9-14)11-4-3-10(15)8-12(11)17(20)21/h3-4,8H,2,5-7,9H2,1H3,(H,18,19)
InChIKeyJKJCJFQOTNANRO-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.33
Rot. Bonds5

About 1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid

1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63147472) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63147472
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17ClN2O4/c1-2-5-14(13(18)19)6-7-16(9-14)11-4-3-10(15)8-12(11)17(20)21/h3-4,8H,2,5-7,9H2,1H3,(H,18,19)
InChIKeyJKJCJFQOTNANRO-UHFFFAOYSA-N
XLogP3.33
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.33
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)-3-ethylpiperidine-3-carboxylic acid
CID 63136530
1-(5-fluoro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147525
1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 65341905
1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146931
1-(5-methyl-3-nitro-2-pyridinyl)-3-propylpyrrolidine-3-carboxylic acid
CID 66278923
3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid
CID 63136387
1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 104835172
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(2-carbamoyl-4-chlorophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147105
1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147056
1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid
CID 103079316
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid (CID 63147472) is 1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(c2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is JKJCJFQOTNANRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-2-5-14(13(18)19)6-7-16(9-14)11-4-3-10(15)8-12(11)17(20)21/h3-4,8H,2,5-7,9H2,1H3,(H,18,19).
What are the key properties of 1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid?
1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 312.75 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).