1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

C12H20N2O4 — CID 54956727

IUPAC1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESCC(C)CCOCCN1N=C(C(=O)O)CCC1=O
InChIInChI=1S/C12H20N2O4/c1-9(2)5-7-18-8-6-14-11(15)4-3-10(13-14)12(16)17/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyVOBNJNOAKBURLT-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.11
Rot. Bonds7

About 1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 54956727) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID54956727
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESCC(C)CCOCCN1N=C(C(=O)O)CCC1=O
InChIInChI=1S/C12H20N2O4/c1-9(2)5-7-18-8-6-14-11(15)4-3-10(13-14)12(16)17/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyVOBNJNOAKBURLT-UHFFFAOYSA-N
XLogP1.11
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 114472859
1-[(1-methylpyrazol-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 82870145
1-[2-(2-methoxyethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 54956479
6-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-4,5-dihydropyridazine-3-carboxylic acid
CID 61489951
2,4-dimethyl-1-[2-(3-methylbutoxy)ethyl]-6-oxopiperidine-3-carboxylic acid
CID 62302258
3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid
CID 63905147
1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid
CID 114040164
1-[2-(3-methylbutoxy)ethyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 118459071
1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 43563822
3-ethyl-1-[2-(3-methylbutoxy)ethyl]piperidin-4-one
CID 114508865
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 79611508
1-[2-(2-cyanoethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 43563833

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (CID 54956727) is 1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is CC(C)CCOCCN1N=C(C(=O)O)CCC1=O.
What is the InChIKey of 1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is VOBNJNOAKBURLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-9(2)5-7-18-8-6-14-11(15)4-3-10(13-14)12(16)17/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 54956727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).