2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid

C16H13NO5 — CID 19700910

IUPAC2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)c2ncccc2C(=O)O)ccc1C
InChIInChI=1S/C16H13NO5/c1-9-5-6-10(8-12(9)16(21)22-2)14(18)13-11(15(19)20)4-3-7-17-13/h3-8H,1-2H3,(H,19,20)
InChIKeyMHRLTTKWDKNPBN-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.11
Rot. Bonds4

About 2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid

2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid (PubChem CID 19700910) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid
PubChem CID19700910
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)c2ncccc2C(=O)O)ccc1C
InChIInChI=1S/C16H13NO5/c1-9-5-6-10(8-12(9)16(21)22-2)14(18)13-11(15(19)20)4-3-7-17-13/h3-8H,1-2H3,(H,19,20)
InChIKeyMHRLTTKWDKNPBN-UHFFFAOYSA-N
XLogP2.11
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxycarbonylpyridine-3-carboxylic acid;pyridine-2,3-dicarboxylic acid
CID 141229427
methyl 2-(3-aminobenzoyl)pyridine-3-carboxylate
CID 66966592
3-(3-methoxycarbonylbenzoyl)pyridine-2-carboxylic acid
CID 19700797
methyl 3-(4-methylbenzoyl)pyridine-2-carboxylate
CID 19700964
2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]pyridine-3-carboxylic acid
CID 19154768
methyl 2-methylpyridine-3-carboxylate
CID 7015327
pyridine-2,3-dicarboxylic acid
CID 1066
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
ethane;methyl 3-methylpyridine-2-carboxylate
CID 166536861
methyl 3-(3-bromobenzoyl)pyridine-2-carboxylate
CID 19700837
2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid
CID 117063605
pyridine-2,3-dicarboxylic acid;hydrofluoride
CID 159031685

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid (CID 19700910) is 2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid is COC(=O)c1cc(C(=O)c2ncccc2C(=O)O)ccc1C.
What is the InChIKey of 2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid?
The InChIKey is MHRLTTKWDKNPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-9-5-6-10(8-12(9)16(21)22-2)14(18)13-11(15(19)20)4-3-7-17-13/h3-8H,1-2H3,(H,19,20).
What are the key properties of 2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid?
2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid has a molecular weight of 299.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 19700910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).