4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid

C14H14N2O4 — CID 105062208

IUPAC4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid
SMILESCOc1ccc(=O)n(Cc2ccc(C(=O)O)cc2C)n1
InChIInChI=1S/C14H14N2O4/c1-9-7-10(14(18)19)3-4-11(9)8-16-13(17)6-5-12(15-16)20-2/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyYULSTFPEIOWRJD-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.31
Rot. Bonds4

About 4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid

4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid (PubChem CID 105062208) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid
PubChem CID105062208
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid
SMILESCOc1ccc(=O)n(Cc2ccc(C(=O)O)cc2C)n1
InChIInChI=1S/C14H14N2O4/c1-9-7-10(14(18)19)3-4-11(9)8-16-13(17)6-5-12(15-16)20-2/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyYULSTFPEIOWRJD-UHFFFAOYSA-N
XLogP1.31
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-methoxy-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid
CID 105061587
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-methoxypyridazin-3-one
CID 105061852
3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 114485600
3-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzamide
CID 145134299
ethyl 3-(3-methoxy-6-oxopyridazin-1-yl)propanoate
CID 105061550
(E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid
CID 105061529
6-(3-methoxy-6-oxopyridazin-1-yl)hexanoic acid
CID 105061554
2-[[3-(aminomethyl)-2-fluorophenyl]methyl]-6-methoxypyridazin-3-one
CID 107113943
4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485598
3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid
CID 114485653
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
2-(3-methoxy-6-oxopyridazin-1-yl)-N,N-dimethylacetamide
CID 132587202

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid (CID 105062208) is 4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid is COc1ccc(=O)n(Cc2ccc(C(=O)O)cc2C)n1.
What is the InChIKey of 4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid?
The InChIKey is YULSTFPEIOWRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9-7-10(14(18)19)3-4-11(9)8-16-13(17)6-5-12(15-16)20-2/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid?
4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid is sourced from PubChem (CID 105062208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).