2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid

C12H11NO4 — CID 62880491

IUPAC2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid
SMILESCc1oc(Cn2ccc(=O)cc2)cc1C(=O)O
InChIInChI=1S/C12H11NO4/c1-8-11(12(15)16)6-10(17-8)7-13-4-2-9(14)3-5-13/h2-6H,7H2,1H3,(H,15,16)
InChIKeyPZJRWTATDVNCMJ-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.50
Rot. Bonds3

About 2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid

2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid (PubChem CID 62880491) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid
PubChem CID62880491
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid
SMILESCc1oc(Cn2ccc(=O)cc2)cc1C(=O)O
InChIInChI=1S/C12H11NO4/c1-8-11(12(15)16)6-10(17-8)7-13-4-2-9(14)3-5-13/h2-6H,7H2,1H3,(H,15,16)
InChIKeyPZJRWTATDVNCMJ-UHFFFAOYSA-N
XLogP1.50
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-[(4-methyl-2-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid
CID 62961234
5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 54907820
5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid
CID 43477377
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 43477336
2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477289
2-methyl-5-[(2-oxoimidazolidin-1-yl)methyl]furan-3-carboxylic acid
CID 61023796
2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477298
3-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-2-carbohydrazide
CID 63578343
2-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-3-carboxylic acid
CID 79936785
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid
CID 103961673
2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid
CID 43625930

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid (CID 62880491) is 2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid is Cc1oc(Cn2ccc(=O)cc2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid?
The InChIKey is PZJRWTATDVNCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-8-11(12(15)16)6-10(17-8)7-13-4-2-9(14)3-5-13/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid?
2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid has a molecular weight of 233.22 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 62880491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).