5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid

C12H15N3O5 — CID 81438043

IUPAC5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(NCCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5/c16-12(17)8-6-10(15(18)19)11(14-7-8)13-4-3-9-2-1-5-20-9/h6-7,9H,1-5H2,(H,13,14)(H,16,17)
InChIKeyDUIRUSUKMRFMIF-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.67
Rot. Bonds6

About 5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid

5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid (PubChem CID 81438043) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid
PubChem CID81438043
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(NCCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5/c16-12(17)8-6-10(15(18)19)11(14-7-8)13-4-3-9-2-1-5-20-9/h6-7,9H,1-5H2,(H,13,14)(H,16,17)
InChIKeyDUIRUSUKMRFMIF-UHFFFAOYSA-N
XLogP1.67
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.67
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-methyl-3-nitro-N-[2-(oxolan-2-yl)ethyl]pyridin-2-amine
CID 66278945
6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438444
6-(2-aminoethylamino)-5-nitropyridine-3-carboxylic acid
CID 81437835
6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438306
6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81447399
6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-5-nitropyridine-3-carboxylic acid
CID 81446810
6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81448011
6-(cyclooctylamino)-5-nitropyridine-3-carboxylic acid
CID 81441566
3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid
CID 115932332
6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid
CID 106237764
6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81446708
6-(4-hydroxypentylamino)-5-nitropyridine-3-carboxylic acid
CID 106136487

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid?
The IUPAC name of 5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid (CID 81438043) is 5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid is O=C(O)c1cnc(NCCC2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid?
The InChIKey is DUIRUSUKMRFMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c16-12(17)8-6-10(15(18)19)11(14-7-8)13-4-3-9-2-1-5-20-9/h6-7,9H,1-5H2,(H,13,14)(H,16,17).
What are the key properties of 5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid?
5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 81438043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).