3-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid

C12H16N2O3 — CID 114997067

IUPAC3-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(C(=O)O)(n2ncccc2=O)C1
InChIInChI=1S/C12H16N2O3/c1-9-4-2-6-12(8-9,11(16)17)14-10(15)5-3-7-13-14/h3,5,7,9H,2,4,6,8H2,1H3,(H,16,17)
InChIKeyFTJFNUASJUTOKB-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.23
Rot. Bonds2

About 3-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid

3-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 114997067) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid
PubChem CID114997067
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(C(=O)O)(n2ncccc2=O)C1
InChIInChI=1S/C12H16N2O3/c1-9-4-2-6-12(8-9,11(16)17)14-10(15)5-3-7-13-14/h3,5,7,9H,2,4,6,8H2,1H3,(H,16,17)
InChIKeyFTJFNUASJUTOKB-UHFFFAOYSA-N
XLogP1.23
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid (CID 114997067) is 3-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid is CC1CCCC(C(=O)O)(n2ncccc2=O)C1.
What is the InChIKey of 3-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is FTJFNUASJUTOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-4-2-6-12(8-9,11(16)17)14-10(15)5-3-7-13-14/h3,5,7,9H,2,4,6,8H2,1H3,(H,16,17).
What are the key properties of 3-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid?
3-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114997067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).