3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

C15H12N2O4 — CID 106548427

IUPAC3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCc1cnn(Cc2c(C(=O)O)oc3ccccc23)c(=O)c1
InChIInChI=1S/C15H12N2O4/c1-9-6-13(18)17(16-7-9)8-11-10-4-2-3-5-12(10)21-14(11)15(19)20/h2-7H,8H2,1H3,(H,19,20)
InChIKeyQUUROERIYKAIMP-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.04
Rot. Bonds3

About 3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 106548427) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID106548427
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCc1cnn(Cc2c(C(=O)O)oc3ccccc23)c(=O)c1
InChIInChI=1S/C15H12N2O4/c1-9-6-13(18)17(16-7-9)8-11-10-4-2-3-5-12(10)21-14(11)15(19)20/h2-7H,8H2,1H3,(H,19,20)
InChIKeyQUUROERIYKAIMP-UHFFFAOYSA-N
XLogP2.04
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid
CID 106548449
3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61382547
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943249
3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943253
3-[(4-methylpyrazol-1-yl)methyl]-1-benzofuran-2-carbohydrazide
CID 63578332
3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 104679851
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-methylpyridazin-3-one
CID 106548832
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 43581649
5-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 106548394
3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61384802
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 106548427) is 3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is Cc1cnn(Cc2c(C(=O)O)oc3ccccc23)c(=O)c1.
What is the InChIKey of 3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is QUUROERIYKAIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-9-6-13(18)17(16-7-9)8-11-10-4-2-3-5-12(10)21-14(11)15(19)20/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of 3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 284.27 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 106548427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).