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

C8H9NO4 — CID 148549742

IUPAC1-methoxycarbonyl-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)N1C=CCC(C(=O)O)=C1
InChIInChI=1S/C8H9NO4/c1-13-8(12)9-4-2-3-6(5-9)7(10)11/h2,4-5H,3H2,1H3,(H,10,11)
InChIKeyWCKGOCZLAXITCH-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.94
Rot. Bonds1

About 1-methoxycarbonyl-4H-pyridine-3-carboxylic acid

1-methoxycarbonyl-4H-pyridine-3-carboxylic acid (PubChem CID 148549742) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 1-methoxycarbonyl-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-4H-pyridine-3-carboxylic acid
PubChem CID148549742
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name1-methoxycarbonyl-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)N1C=CCC(C(=O)O)=C1
InChIInChI=1S/C8H9NO4/c1-13-8(12)9-4-2-3-6(5-9)7(10)11/h2,4-5H,3H2,1H3,(H,10,11)
InChIKeyWCKGOCZLAXITCH-UHFFFAOYSA-N
XLogP0.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1-methyl-1,4-dihydropyridine-3-carboxylate
CID 641114
1,4-Dihydrotrigonelline
CID 126572
Dimethyl 4-methylpyridine-1,3(4H)-dicarboxylate
CID 71333663
methyl 4-deuterio-1-methyl-4H-pyridine-3-carboxylate
CID 145998169
1-O-ethyl 3-O-methyl 4H-pyridine-1,3-dicarboxylate
CID 13662464
methyl 1-ethyl-4H-pyridine-3-carboxylate
CID 20609771
2-(Diethylaminomethylidene)pent-4-enoic acid
CID 53751388
CID 57530974
CID 57530974
2-(Dimethylaminomethylidene)pent-4-enoic acid
CID 87527389
3-[2-Carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid
CID 87850520
1,4,4-Trimethylpyridine-3-carboxylic acid
CID 88309386
3-[Acetyl(ethenyl)amino]-2-methylprop-2-enoic acid;pent-4-enoic acid
CID 88405876

Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-4H-pyridine-3-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-4H-pyridine-3-carboxylic acid (CID 148549742) is 1-methoxycarbonyl-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-4H-pyridine-3-carboxylic acid is COC(=O)N1C=CCC(C(=O)O)=C1.
What is the InChIKey of 1-methoxycarbonyl-4H-pyridine-3-carboxylic acid?
The InChIKey is WCKGOCZLAXITCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-13-8(12)9-4-2-3-6(5-9)7(10)11/h2,4-5H,3H2,1H3,(H,10,11).
What are the key properties of 1-methoxycarbonyl-4H-pyridine-3-carboxylic acid?
1-methoxycarbonyl-4H-pyridine-3-carboxylic acid has a molecular weight of 183.16 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 148549742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).