2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoic acid

C11H15ClN2O3 — CID 175588061

IUPAC2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoic acid
SMILESCc1cc(=O)n(C(CC(C)C)C(=O)O)nc1Cl
InChIInChI=1S/C11H15ClN2O3/c1-6(2)4-8(11(16)17)14-9(15)5-7(3)10(12)13-14/h5-6,8H,4H2,1-3H3,(H,16,17)
InChIKeyYNBHPZOWWWXLOV-UHFFFAOYSA-N
MW258.70 g/mol
LogP1.88
Rot. Bonds4

About 2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoic acid

2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoic acid (PubChem CID 175588061) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoic acid
PubChem CID175588061
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoic acid
SMILESCc1cc(=O)n(C(CC(C)C)C(=O)O)nc1Cl
InChIInChI=1S/C11H15ClN2O3/c1-6(2)4-8(11(16)17)14-9(15)5-7(3)10(12)13-14/h5-6,8H,4H2,1-3H3,(H,16,17)
InChIKeyYNBHPZOWWWXLOV-UHFFFAOYSA-N
XLogP1.88
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate
CID 168984533
(2S)-2-[3-chloro-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid
CID 168984562
Methyl 2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate
CID 169744420
2-[3-Chloro-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid
CID 169745013
(2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid
CID 175588045
2-[3-Chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoic acid
CID 175588046
2-(4-iodo-6-oxo-6H-pyridazin-1-yl)-4-methyl-pentanoic acid
CID 57919312
4-Methyl-2-(4-methyl-6-oxopyridazin-1-yl)pentanoic acid
CID 143878452
methyl (2S)-2-(3-chloro-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate
CID 168984522
methyl (2S)-2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoate
CID 168984542
(2S)-2-(5-bromo-3-chloro-6-oxopyridazin-1-yl)-4-methylpentanoic acid
CID 168984564
methyl (2S)-2-(3,4-dichloro-6-oxopyridazin-1-yl)-4-methylpentanoate
CID 168984614

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoic acid?
The IUPAC name of 2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoic acid (CID 175588061) is 2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoic acid?
The canonical SMILES for 2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoic acid is Cc1cc(=O)n(C(CC(C)C)C(=O)O)nc1Cl.
What is the InChIKey of 2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoic acid?
The InChIKey is YNBHPZOWWWXLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-6(2)4-8(11(16)17)14-9(15)5-7(3)10(12)13-14/h5-6,8H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoic acid?
2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoic acid has a molecular weight of 258.70 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methyl-6-oxopyridazin-1-yl)-4-methylpentanoic acid is sourced from PubChem (CID 175588061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).