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

C12H11N3O4 — CID 63031844

IUPAC1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O4/c13-6-8-1-2-10(11(5-8)15(18)19)14-4-3-9(7-14)12(16)17/h1-2,5,9H,3-4,7H2,(H,16,17)
InChIKeyQKHGRRABXIABPJ-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.38
Rot. Bonds3

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

1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 63031844) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
PubChem CID63031844
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O4/c13-6-8-1-2-10(11(5-8)15(18)19)14-4-3-9(7-14)12(16)17/h1-2,5,9H,3-4,7H2,(H,16,17)
InChIKeyQKHGRRABXIABPJ-UHFFFAOYSA-N
XLogP1.38
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.38
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

4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 55030903
N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide
CID 27818192
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid
CID 122048403
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 104712974
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 61009301
1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 133341521
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid (CID 63031844) is 1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid is N#Cc1ccc(N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QKHGRRABXIABPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c13-6-8-1-2-10(11(5-8)15(18)19)14-4-3-9(7-14)12(16)17/h1-2,5,9H,3-4,7H2,(H,16,17).
What are the key properties of 1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid?
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 1.38, 3 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)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).