4-methoxycarbonyl-3H-pyridine-4-carboxylic acid

C8H9NO4 — CID 174866752

IUPAC4-methoxycarbonyl-3H-pyridine-4-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)C=CN=CC1
InChIInChI=1S/C8H9NO4/c1-13-7(12)8(6(10)11)2-4-9-5-3-8/h2,4-5H,3H2,1H3,(H,10,11)
InChIKeyTZHSZIHXPHYZMS-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.22
Rot. Bonds2

About 4-methoxycarbonyl-3H-pyridine-4-carboxylic acid

4-methoxycarbonyl-3H-pyridine-4-carboxylic acid (PubChem CID 174866752) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 4-methoxycarbonyl-3H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-3H-pyridine-4-carboxylic acid
PubChem CID174866752
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name4-methoxycarbonyl-3H-pyridine-4-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)C=CN=CC1
InChIInChI=1S/C8H9NO4/c1-13-7(12)8(6(10)11)2-4-9-5-3-8/h2,4-5H,3H2,1H3,(H,10,11)
InChIKeyTZHSZIHXPHYZMS-UHFFFAOYSA-N
XLogP0.22
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
CID 175214208
1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 87233983
dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate
CID 12865894
2-methoxycarbonyl-1H-naphthalene-2-carboxylic acid
CID 150453340
dimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate
CID 66809803
2-methoxycarbonyl-3H-furan-2-carboxylic acid
CID 141135172
1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 70614098
dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175132782
dimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate
CID 16679746
dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175230851
methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 10796998
2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid
CID 54275810

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-3H-pyridine-4-carboxylic acid?
The IUPAC name of 4-methoxycarbonyl-3H-pyridine-4-carboxylic acid (CID 174866752) is 4-methoxycarbonyl-3H-pyridine-4-carboxylic acid.
What is the SMILES notation for 4-methoxycarbonyl-3H-pyridine-4-carboxylic acid?
The canonical SMILES for 4-methoxycarbonyl-3H-pyridine-4-carboxylic acid is COC(=O)C1(C(=O)O)C=CN=CC1.
What is the InChIKey of 4-methoxycarbonyl-3H-pyridine-4-carboxylic acid?
The InChIKey is TZHSZIHXPHYZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-13-7(12)8(6(10)11)2-4-9-5-3-8/h2,4-5H,3H2,1H3,(H,10,11).
What are the key properties of 4-methoxycarbonyl-3H-pyridine-4-carboxylic acid?
4-methoxycarbonyl-3H-pyridine-4-carboxylic acid has a molecular weight of 183.16 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-3H-pyridine-4-carboxylic acid is sourced from PubChem (CID 174866752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).