6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid

C11H13N3O5 — CID 81438512

IUPAC6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O5/c15-6-8-2-1-3-13(8)10-9(14(18)19)4-7(5-12-10)11(16)17/h4-5,8,15H,1-3,6H2,(H,16,17)
InChIKeyKXMKTNYHHNDBPQ-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.65
Rot. Bonds4

About 6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid

6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid (PubChem CID 81438512) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
PubChem CID81438512
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O5/c15-6-8-2-1-3-13(8)10-9(14(18)19)4-7(5-12-10)11(16)17/h4-5,8,15H,1-3,6H2,(H,16,17)
InChIKeyKXMKTNYHHNDBPQ-UHFFFAOYSA-N
XLogP0.65
TPSA116.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.65
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

6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81437895
3-[1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]propan-1-ol
CID 66279191
6-(2-azabicyclo[2.2.1]heptan-2-yl)-5-nitropyridine-3-carboxylic acid
CID 81438713
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 104967597
6-(3-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438369
[1-(2-amino-5-nitropyrimidin-4-yl)piperidin-2-yl]methanol
CID 114044486
[1-(3-bromo-5-nitro-2-pyridinyl)piperidin-2-yl]methanol
CID 79523718
6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404730
methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 58324504
[1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate
CID 118393174
6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81441699
1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 61230177

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid (CID 81438512) is 6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid is O=C(O)c1cnc(N2CCCC2CO)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid?
The InChIKey is KXMKTNYHHNDBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c15-6-8-2-1-3-13(8)10-9(14(18)19)4-7(5-12-10)11(16)17/h4-5,8,15H,1-3,6H2,(H,16,17).
What are the key properties of 6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid?
6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81438512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).