6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid

C13H16N4O4 — CID 114404310

IUPAC6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(N2CCN3CCCC3C2)n1
InChIInChI=1S/C13H16N4O4/c18-13(19)10-3-4-11(17(20)21)12(14-10)16-7-6-15-5-1-2-9(15)8-16/h3-4,9H,1-2,5-8H2,(H,18,19)
InChIKeyJABVBBGIDLEMSL-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.97
Rot. Bonds3

About 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid

6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid (PubChem CID 114404310) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid
PubChem CID114404310
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(N2CCN3CCCC3C2)n1
InChIInChI=1S/C13H16N4O4/c18-13(19)10-3-4-11(17(20)21)12(14-10)16-7-6-15-5-1-2-9(15)8-16/h3-4,9H,1-2,5-8H2,(H,18,19)
InChIKeyJABVBBGIDLEMSL-UHFFFAOYSA-N
XLogP0.97
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.97
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

6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 114403402
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methyl-5-nitropyridin-2-amine
CID 80836942
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 104967595
6-[4-(1-hydroxyethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 106836186
5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid
CID 114404068
6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404163
6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 102889214
6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404059
6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404730
2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79919408
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carboxylic acid
CID 115491013
5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 114404077

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid (CID 114404310) is 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c(N2CCN3CCCC3C2)n1.
What is the InChIKey of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid?
The InChIKey is JABVBBGIDLEMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c18-13(19)10-3-4-11(17(20)21)12(14-10)16-7-6-15-5-1-2-9(15)8-16/h3-4,9H,1-2,5-8H2,(H,18,19).
What are the key properties of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid?
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid has a molecular weight of 292.30 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114404310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).