1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid

C13H12N2O4 — CID 62993708

IUPAC1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESCOc1cc(Cn2cc(C(=O)O)ccc2=O)ccn1
InChIInChI=1S/C13H12N2O4/c1-19-11-6-9(4-5-14-11)7-15-8-10(13(17)18)2-3-12(15)16/h2-6,8H,7H2,1H3,(H,17,18)
InChIKeyBJRXPGZRXGDEIW-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.00
Rot. Bonds4

About 1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid

1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 62993708) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid
PubChem CID62993708
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESCOc1cc(Cn2cc(C(=O)O)ccc2=O)ccn1
InChIInChI=1S/C13H12N2O4/c1-19-11-6-9(4-5-14-11)7-15-8-10(13(17)18)2-3-12(15)16/h2-6,8H,7H2,1H3,(H,17,18)
InChIKeyBJRXPGZRXGDEIW-UHFFFAOYSA-N
XLogP1.00
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid (CID 62993708) is 1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid is COc1cc(Cn2cc(C(=O)O)ccc2=O)ccn1.
What is the InChIKey of 1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is BJRXPGZRXGDEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-19-11-6-9(4-5-14-11)7-15-8-10(13(17)18)2-3-12(15)16/h2-6,8H,7H2,1H3,(H,17,18).
What are the key properties of 1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid?
1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 62993708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).