2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid

C12H18N2O4 — CID 114276446

IUPAC2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid
SMILESCOCCCCn1nc(C)c(C)c(C(=O)O)c1=O
InChIInChI=1S/C12H18N2O4/c1-8-9(2)13-14(6-4-5-7-18-3)11(15)10(8)12(16)17/h4-7H2,1-3H3,(H,16,17)
InChIKeyXXANKQIDDRNCFE-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.98
Rot. Bonds6

About 2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid

2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid (PubChem CID 114276446) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid
PubChem CID114276446
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid
SMILESCOCCCCn1nc(C)c(C)c(C(=O)O)c1=O
InChIInChI=1S/C12H18N2O4/c1-8-9(2)13-14(6-4-5-7-18-3)11(15)10(8)12(16)17/h4-7H2,1-3H3,(H,16,17)
InChIKeyXXANKQIDDRNCFE-UHFFFAOYSA-N
XLogP0.98
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hept-6-enyl-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid
CID 114276455
2-(3-methoxypropyl)-4,6-dimethylpyrimidine-5-carboxylic acid
CID 65092355
3-(3-methoxypropyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylic acid
CID 39103403
1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 104648864
4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 113436779
5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid
CID 103407005
N-(2-methoxyethyl)-4-(3,4,5-trimethylpyrazol-1-yl)butan-1-amine
CID 62567391
4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole
CID 79785419
3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid
CID 112590072
5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one
CID 167949827
2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 103412797
2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid
CID 63072882

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid (CID 114276446) is 2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid is COCCCCn1nc(C)c(C)c(C(=O)O)c1=O.
What is the InChIKey of 2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid?
The InChIKey is XXANKQIDDRNCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8-9(2)13-14(6-4-5-7-18-3)11(15)10(8)12(16)17/h4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid?
2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 114276446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).