2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid

C12H12N4O4 — CID 103469997

IUPAC2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid
SMILESN#Cc1cnc(N2CCC(CC(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O4/c13-5-9-3-10(16(19)20)12(14-6-9)15-2-1-8(7-15)4-11(17)18/h3,6,8H,1-2,4,7H2,(H,17,18)
InChIKeyVGDOPTAFERBYOQ-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.16
Rot. Bonds4

About 2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid

2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid (PubChem CID 103469997) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid
PubChem CID103469997
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid
SMILESN#Cc1cnc(N2CCC(CC(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O4/c13-5-9-3-10(16(19)20)12(14-6-9)15-2-1-8(7-15)4-11(17)18/h3,6,8H,1-2,4,7H2,(H,17,18)
InChIKeyVGDOPTAFERBYOQ-UHFFFAOYSA-N
XLogP1.16
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
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

2-[1-(5-cyano-3-nitro-2-pyridinyl)azetidin-3-yl]acetic acid
CID 103469970
2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 104712974
2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
CID 103469872
6-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
CID 103473039
6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
CID 103470116
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 113417729
1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid
CID 103472391
3-amino-1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325463
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile
CID 103472456
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile
CID 103470122
2-[1-(4-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid
CID 114765472

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid (CID 103469997) is 2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid is N#Cc1cnc(N2CCC(CC(=O)O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is VGDOPTAFERBYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-5-9-3-10(16(19)20)12(14-6-9)15-2-1-8(7-15)4-11(17)18/h3,6,8H,1-2,4,7H2,(H,17,18).
What are the key properties of 2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid?
2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 276.25 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 103469997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).