1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

C10H14N2O3 — CID 114472859

IUPAC1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESC=C(C)CCN1N=C(C(=O)O)CCC1=O
InChIInChI=1S/C10H14N2O3/c1-7(2)5-6-12-9(13)4-3-8(11-12)10(14)15/h1,3-6H2,2H3,(H,14,15)
InChIKeyILNKHOKLODYDQY-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.02
Rot. Bonds4

About 1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 114472859) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID114472859
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESC=C(C)CCN1N=C(C(=O)O)CCC1=O
InChIInChI=1S/C10H14N2O3/c1-7(2)5-6-12-9(13)4-3-8(11-12)10(14)15/h1,3-6H2,2H3,(H,14,15)
InChIKeyILNKHOKLODYDQY-UHFFFAOYSA-N
XLogP1.02
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methylbutoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 54956727
1-(2,2-difluoroethyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 63937995
1-[(1-methylpyrazol-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 82870145
6-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-4,5-dihydropyridazine-3-carboxylic acid
CID 61489951
1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid
CID 62687669
1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 82918485
1-[2-(2-methoxyethylamino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 54956479
6-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4,5-dihydropyridazine-3-carboxylic acid
CID 61492572
1-(1,2,4-oxadiazol-3-ylmethyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 43563770
1-methyl-N-(2-methylprop-2-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 114618304
1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 43563822
4-methyl-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]pentanoic acid
CID 62042860

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (CID 114472859) is 1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is C=C(C)CCN1N=C(C(=O)O)CCC1=O.
What is the InChIKey of 1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is ILNKHOKLODYDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-7(2)5-6-12-9(13)4-3-8(11-12)10(14)15/h1,3-6H2,2H3,(H,14,15).
What are the key properties of 1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-3-enyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 114472859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).