2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid

C11H13N3O5 — CID 112741285

IUPAC2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid
SMILESCN1CCC(Oc2cc(C(=O)O)c([N+](=O)[O-])cn2)C1
InChIInChI=1S/C11H13N3O5/c1-13-3-2-7(6-13)19-10-4-8(11(15)16)9(5-12-10)14(17)18/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyXSWSCFVGILUZCP-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.77
Rot. Bonds4

About 2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid

2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid (PubChem CID 112741285) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid
PubChem CID112741285
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid
SMILESCN1CCC(Oc2cc(C(=O)O)c([N+](=O)[O-])cn2)C1
InChIInChI=1S/C11H13N3O5/c1-13-3-2-7(6-13)19-10-4-8(11(15)16)9(5-12-10)14(17)18/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyXSWSCFVGILUZCP-UHFFFAOYSA-N
XLogP0.77
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.77
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

2-methoxy-5-nitropyridine-4-carboxylic acid
CID 105451249
2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid
CID 114089673
5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid
CID 114089663
2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid
CID 115930742
1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
CID 67087733
4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline
CID 154684587
6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81437833
4-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclohexan-1-amine
CID 83272061
5-bromo-2-(1-methylpiperidin-4-yl)oxy-3-nitropyridine
CID 61374363
2-(3-fluoro-1-methylpiperidin-4-yl)oxy-5-methyl-3-nitropyridine
CID 130268221
6-(4-methoxypiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438441
2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 156869890

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid?
The IUPAC name of 2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid (CID 112741285) is 2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid.
What is the SMILES notation for 2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid?
The canonical SMILES for 2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid is CN1CCC(Oc2cc(C(=O)O)c([N+](=O)[O-])cn2)C1.
What is the InChIKey of 2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid?
The InChIKey is XSWSCFVGILUZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-13-3-2-7(6-13)19-10-4-8(11(15)16)9(5-12-10)14(17)18/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid?
2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid is sourced from PubChem (CID 112741285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).