2,2-dimethyl-5-(3-methyl-6-oxopyridazin-1-yl)pentanoic acid

C12H18N2O3 — CID 65255006

IUPAC2,2-dimethyl-5-(3-methyl-6-oxopyridazin-1-yl)pentanoic acid
SMILESCc1ccc(=O)n(CCCC(C)(C)C(=O)O)n1
InChIInChI=1S/C12H18N2O3/c1-9-5-6-10(15)14(13-9)8-4-7-12(2,3)11(16)17/h5-6H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyWCJIQBLLMQKNTL-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.44
Rot. Bonds5

About 2,2-dimethyl-5-(3-methyl-6-oxopyridazin-1-yl)pentanoic acid

2,2-dimethyl-5-(3-methyl-6-oxopyridazin-1-yl)pentanoic acid (PubChem CID 65255006) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-methyl-6-oxopyridazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-methyl-6-oxopyridazin-1-yl)pentanoic acid
PubChem CID65255006
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2,2-dimethyl-5-(3-methyl-6-oxopyridazin-1-yl)pentanoic acid
SMILESCc1ccc(=O)n(CCCC(C)(C)C(=O)O)n1
InChIInChI=1S/C12H18N2O3/c1-9-5-6-10(15)14(13-9)8-4-7-12(2,3)11(16)17/h5-6H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyWCJIQBLLMQKNTL-UHFFFAOYSA-N
XLogP1.44
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(3-methyl-6-oxopyridazin-1-yl)pentanoic acid?
The IUPAC name of 2,2-dimethyl-5-(3-methyl-6-oxopyridazin-1-yl)pentanoic acid (CID 65255006) is 2,2-dimethyl-5-(3-methyl-6-oxopyridazin-1-yl)pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-(3-methyl-6-oxopyridazin-1-yl)pentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-(3-methyl-6-oxopyridazin-1-yl)pentanoic acid is Cc1ccc(=O)n(CCCC(C)(C)C(=O)O)n1.
What is the InChIKey of 2,2-dimethyl-5-(3-methyl-6-oxopyridazin-1-yl)pentanoic acid?
The InChIKey is WCJIQBLLMQKNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9-5-6-10(15)14(13-9)8-4-7-12(2,3)11(16)17/h5-6H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2,2-dimethyl-5-(3-methyl-6-oxopyridazin-1-yl)pentanoic acid?
2,2-dimethyl-5-(3-methyl-6-oxopyridazin-1-yl)pentanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-methyl-6-oxopyridazin-1-yl)pentanoic acid is sourced from PubChem (CID 65255006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).