1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid

C11H11N5O4 — CID 103472391

IUPAC1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid
SMILESN#Cc1cnc(N2CCNCC2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O4/c12-4-7-3-8(16(19)20)10(14-5-7)15-2-1-13-6-9(15)11(17)18/h3,5,9,13H,1-2,6H2,(H,17,18)
InChIKeyHWJNKWASLPAEOX-UHFFFAOYSA-N
MW277.24 g/mol
LogP-0.28
Rot. Bonds3

About 1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid

1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid (PubChem CID 103472391) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is 1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid
PubChem CID103472391
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC Name1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid
SMILESN#Cc1cnc(N2CCNCC2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O4/c12-4-7-3-8(16(19)20)10(14-5-7)15-2-1-13-6-9(15)11(17)18/h3,5,9,13H,1-2,6H2,(H,17,18)
InChIKeyHWJNKWASLPAEOX-UHFFFAOYSA-N
XLogP-0.28
TPSA132.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile
CID 103472456
methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 103473181
2-[1-(5-cyano-3-nitro-2-pyridinyl)azetidin-3-yl]acetic acid
CID 103469970
1-(5-cyano-2-methylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 112755982
2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid
CID 103469997
2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
CID 103469872
6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
CID 103470116
(2R)-1-(4-cyano-2-pyridinyl)piperazine-2-carboxylic acid
CID 97055411
6-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
CID 103473039
3-amino-1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325463
1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid
CID 106891819
6-[2-(aminomethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 103472236

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid (CID 103472391) is 1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid is N#Cc1cnc(N2CCNCC2C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid?
The InChIKey is HWJNKWASLPAEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c12-4-7-3-8(16(19)20)10(14-5-7)15-2-1-13-6-9(15)11(17)18/h3,5,9,13H,1-2,6H2,(H,17,18).
What are the key properties of 1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid?
1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid has a molecular weight of 277.24 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 103472391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).