2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid

C12H13N5O4 — CID 103469872

IUPAC2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
SMILESN#Cc1cnc(N2CCN(CC(=O)O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O4/c13-6-9-5-10(17(20)21)12(14-7-9)16-3-1-15(2-4-16)8-11(18)19/h5,7H,1-4,8H2,(H,18,19)
InChIKeyNHOMYSSVBJSPFS-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.07
Rot. Bonds4

About 2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid

2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid (PubChem CID 103469872) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
PubChem CID103469872
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
SMILESN#Cc1cnc(N2CCN(CC(=O)O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O4/c13-6-9-5-10(17(20)21)12(14-7-9)16-3-1-15(2-4-16)8-11(18)19/h5,7H,1-4,8H2,(H,18,19)
InChIKeyNHOMYSSVBJSPFS-UHFFFAOYSA-N
XLogP0.07
TPSA123.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.07
H-Bond Donors ≤ 51
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

2-[1-(5-cyano-3-nitro-2-pyridinyl)azetidin-3-yl]acetic acid
CID 103469970
2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid
CID 103469997
6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
CID 103470116
3-amino-1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325463
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile
CID 103470122
2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
CID 79535035
6-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
CID 103473039
1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid
CID 103472391
2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]acetic acid
CID 62823957
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile
CID 103472456
2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid
CID 103079255
2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetic acid
CID 43521668

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid (CID 103469872) is 2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid is N#Cc1cnc(N2CCN(CC(=O)O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid?
The InChIKey is NHOMYSSVBJSPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c13-6-9-5-10(17(20)21)12(14-7-9)16-3-1-15(2-4-16)8-11(18)19/h5,7H,1-4,8H2,(H,18,19).
What are the key properties of 2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid?
2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid has a molecular weight of 291.27 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 103469872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).