1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid

C13H15ClN2O4 — CID 104835172

IUPAC1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2cccc(Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H15ClN2O4/c1-2-13(12(17)18)6-7-15(8-13)10-5-3-4-9(14)11(10)16(19)20/h3-5H,2,6-8H2,1H3,(H,17,18)
InChIKeyYONZRRAFNXISRA-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.94
Rot. Bonds4

About 1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid

1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 104835172) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID104835172
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2cccc(Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H15ClN2O4/c1-2-13(12(17)18)6-7-15(8-13)10-5-3-4-9(14)11(10)16(19)20/h3-5H,2,6-8H2,1H3,(H,17,18)
InChIKeyYONZRRAFNXISRA-UHFFFAOYSA-N
XLogP2.94
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.94
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

1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-4-carboxylic acid
CID 104835169
1-(3-chloro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 104835170
1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol
CID 113459385
1-(4-chloro-2-nitrophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136530
1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146931
1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147056
1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146879
1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147472
1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 107926656
1-(2-carbamoyl-3-chlorophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147426
1-(2-carbamoyl-4-chlorophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147105
3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 115981062

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid (CID 104835172) is 1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(c2cccc(Cl)c2[N+](=O)[O-])C1.
What is the InChIKey of 1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is YONZRRAFNXISRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-2-13(12(17)18)6-7-15(8-13)10-5-3-4-9(14)11(10)16(19)20/h3-5H,2,6-8H2,1H3,(H,17,18).
What are the key properties of 1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 298.73 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 104835172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).