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

C12H16N2O3 — CID 114997068

IUPAC4-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)(n2ncccc2=O)CC1
InChIInChI=1S/C12H16N2O3/c1-9-4-6-12(7-5-9,11(16)17)14-10(15)3-2-8-13-14/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyYJASQDGOHVMHDN-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.23
Rot. Bonds2

About 4-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid

4-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 114997068) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid
PubChem CID114997068
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)(n2ncccc2=O)CC1
InChIInChI=1S/C12H16N2O3/c1-9-4-6-12(7-5-9,11(16)17)14-10(15)3-2-8-13-14/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyYJASQDGOHVMHDN-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 4-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid (CID 114997068) is 4-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)(n2ncccc2=O)CC1.
What is the InChIKey of 4-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is YJASQDGOHVMHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-4-6-12(7-5-9,11(16)17)14-10(15)3-2-8-13-14/h2-3,8-9H,4-7H2,1H3,(H,16,17).
What are the key properties of 4-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid?
4-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 4-methyl-1-(6-oxopyridazin-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114997068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).