1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid

C14H15N3O4 — CID 63146931

IUPAC1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ccc(C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H15N3O4/c1-2-14(13(18)19)5-6-16(9-14)11-4-3-10(8-15)7-12(11)17(20)21/h3-4,7H,2,5-6,9H2,1H3,(H,18,19)
InChIKeyKFQXFZBZHYMHON-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.16
Rot. Bonds4

About 1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid

1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63146931) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63146931
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ccc(C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H15N3O4/c1-2-14(13(18)19)5-6-16(9-14)11-4-3-10(8-15)7-12(11)17(20)21/h3-4,7H,2,5-6,9H2,1H3,(H,18,19)
InChIKeyKFQXFZBZHYMHON-UHFFFAOYSA-N
XLogP2.16
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146879
1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 55164809
1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 107926656
3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid
CID 63136387
1-(4-chloro-2-nitrophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136530
1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147472
1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147056
1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 104835172
4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile
CID 100663909
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 114890096
1-(4-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 55165697

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid (CID 63146931) is 1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(c2ccc(C#N)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is KFQXFZBZHYMHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-2-14(13(18)19)5-6-16(9-14)11-4-3-10(8-15)7-12(11)17(20)21/h3-4,7H,2,5-6,9H2,1H3,(H,18,19).
What are the key properties of 1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).