5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid

C12H15N3O5 — CID 114403642

IUPAC5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid
SMILESCC(Nc1nc(C(=O)O)ccc1[N+](=O)[O-])C1CCCO1
InChIInChI=1S/C12H15N3O5/c1-7(10-3-2-6-20-10)13-11-9(15(18)19)5-4-8(14-11)12(16)17/h4-5,7,10H,2-3,6H2,1H3,(H,13,14)(H,16,17)
InChIKeySIBOBMZFERQNIX-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.67
Rot. Bonds5

About 5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid

5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid (PubChem CID 114403642) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid
PubChem CID114403642
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid
SMILESCC(Nc1nc(C(=O)O)ccc1[N+](=O)[O-])C1CCCO1
InChIInChI=1S/C12H15N3O5/c1-7(10-3-2-6-20-10)13-11-9(15(18)19)5-4-8(14-11)12(16)17/h4-5,7,10H,2-3,6H2,1H3,(H,13,14)(H,16,17)
InChIKeySIBOBMZFERQNIX-UHFFFAOYSA-N
XLogP1.67
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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

4-nitro-3-[1-(oxolan-2-yl)ethylamino]benzamide
CID 82995799
6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 106345803
5-nitro-N-[1-(oxolan-2-yl)ethyl]-6-phenylpyridin-2-amine
CID 133408928
methyl 5-amino-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylate
CID 114405472
2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid
CID 115542172
1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
CID 38743490
6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid
CID 114404154
6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404286
1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390109
5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid
CID 114403632
3-hydrazinyl-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62680373
5-nitro-4-N-[1-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine
CID 80781177

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid?
The IUPAC name of 5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid (CID 114403642) is 5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid is CC(Nc1nc(C(=O)O)ccc1[N+](=O)[O-])C1CCCO1.
What is the InChIKey of 5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid?
The InChIKey is SIBOBMZFERQNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-7(10-3-2-6-20-10)13-11-9(15(18)19)5-4-8(14-11)12(16)17/h4-5,7,10H,2-3,6H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid?
5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 114403642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).