3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid

C14H12N2O4 — CID 22317204

IUPAC3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid
SMILESCOc1ccc(-c2cccc(C(=O)CC(=O)O)c2)nn1
InChIInChI=1S/C14H12N2O4/c1-20-13-6-5-11(15-16-13)9-3-2-4-10(7-9)12(17)8-14(18)19/h2-7H,8H2,1H3,(H,18,19)
InChIKeyKVAJYLGPKMLWJI-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.81
Rot. Bonds5

About 3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid

3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid (PubChem CID 22317204) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid
PubChem CID22317204
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid
SMILESCOc1ccc(-c2cccc(C(=O)CC(=O)O)c2)nn1
InChIInChI=1S/C14H12N2O4/c1-20-13-6-5-11(15-16-13)9-3-2-4-10(7-9)12(17)8-14(18)19/h2-7H,8H2,1H3,(H,18,19)
InChIKeyKVAJYLGPKMLWJI-UHFFFAOYSA-N
XLogP1.81
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanamide
CID 141074265
3-[3-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887228
3-[3-(3-methoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887222
3-(6-methoxypyridazin-3-yl)-N-prop-2-ynylbenzamide
CID 134802663
3-(6-methoxypyridazin-3-yl)-N-(2-phenylethyl)benzamide
CID 134803345
N-benzyl-3-(6-methoxypyridazin-3-yl)-N-methylbenzamide
CID 134803411
[5-(dimethylamino)-2-[[3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317396
[3-(6-methoxypyridazin-3-yl)phenyl]methanol
CID 53425314
N-[1-[3-(6-methoxypyridazin-3-yl)benzoyl]piperidin-4-yl]benzamide
CID 134803358
(4-benzylpiperazin-1-yl)-[3-(6-methoxypyridazin-3-yl)phenyl]methanone
CID 134803605
(2S)-N-[3-(6-methoxypyridazin-3-yl)phenyl]-2-phenylbutanamide
CID 8670451
4-fluoro-N-[3-(6-methoxypyridazin-3-yl)phenyl]benzamide
CID 7422514

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid (CID 22317204) is 3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid is COc1ccc(-c2cccc(C(=O)CC(=O)O)c2)nn1.
What is the InChIKey of 3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid?
The InChIKey is KVAJYLGPKMLWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-20-13-6-5-11(15-16-13)9-3-2-4-10(7-9)12(17)8-14(18)19/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid?
3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid has a molecular weight of 272.26 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 22317204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).