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

C12H12N4O4 — CID 107325343

IUPAC3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1cc(N2CCC(N)(C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c13-6-8-5-9(1-2-10(8)16(19)20)15-4-3-12(14,7-15)11(17)18/h1-2,5H,3-4,7,14H2,(H,17,18)
InChIKeyORDVEMXFNMMDQG-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.46
Rot. Bonds3

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

3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 107325343) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid
PubChem CID107325343
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1cc(N2CCC(N)(C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c13-6-8-5-9(1-2-10(8)16(19)20)15-4-3-12(14,7-15)11(17)18/h1-2,5H,3-4,7,14H2,(H,17,18)
InChIKeyORDVEMXFNMMDQG-UHFFFAOYSA-N
XLogP0.46
TPSA133.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277
3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 107325367
5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 75523733
3-amino-1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325463
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 107325093
2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658032
2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
CID 115349364
5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile
CID 115500624
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318429

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid (CID 107325343) is 3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid is N#Cc1cc(N2CCC(N)(C(=O)O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ORDVEMXFNMMDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-6-8-5-9(1-2-10(8)16(19)20)15-4-3-12(14,7-15)11(17)18/h1-2,5H,3-4,7,14H2,(H,17,18).
What are the key properties of 3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107325343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).