6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid

C13H17N3O5 — CID 114404163

IUPAC6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
SMILESCOCC1CCN(c2nc(C(=O)O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O5/c1-21-8-9-4-6-15(7-5-9)12-11(16(19)20)3-2-10(14-12)13(17)18/h2-3,9H,4-8H2,1H3,(H,17,18)
InChIKeyCEKZPADBDNXRJL-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.55
Rot. Bonds5

About 6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid

6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid (PubChem CID 114404163) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
PubChem CID114404163
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
SMILESCOCC1CCN(c2nc(C(=O)O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O5/c1-21-8-9-4-6-15(7-5-9)12-11(16(19)20)3-2-10(14-12)13(17)18/h2-3,9H,4-8H2,1H3,(H,17,18)
InChIKeyCEKZPADBDNXRJL-UHFFFAOYSA-N
XLogP1.55
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.55
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-[4-(1-hydroxyethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 106836186
6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 114403402
6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methyl-5-nitropyridin-2-amine
CID 80844291
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 104967595
N-ethyl-6-[3-(methoxymethyl)pyrrolidin-1-yl]-5-nitropyridin-2-amine
CID 80844959
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940
2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine
CID 99794916
methyl 5-amino-6-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
CID 114406710
methyl 6-(3-methoxypyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 103534307
5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid
CID 114404068
methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate
CID 114403379
1-[1-(6-methoxy-3-nitro-2-pyridinyl)piperidin-4-yl]-N-methylmethanamine
CID 115323244

Frequently Asked Questions

What is the IUPAC name of 6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid (CID 114404163) is 6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid is COCC1CCN(c2nc(C(=O)O)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid?
The InChIKey is CEKZPADBDNXRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-21-8-9-4-6-15(7-5-9)12-11(16(19)20)3-2-10(14-12)13(17)18/h2-3,9H,4-8H2,1H3,(H,17,18).
What are the key properties of 6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid?
6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114404163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).