2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate

C12H18N2O3 — CID 71987426

IUPAC2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate
SMILESCCC(C)(C)COC(=O)c1ccc(OC)nn1
InChIInChI=1S/C12H18N2O3/c1-5-12(2,3)8-17-11(15)9-6-7-10(16-4)14-13-9/h6-7H,5,8H2,1-4H3
InChIKeyFHUZWLDEQWGJHP-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.08
Rot. Bonds5

About 2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate

2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate (PubChem CID 71987426) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate.

Molecular Properties

Compound Name2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate
PubChem CID71987426
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate
SMILESCCC(C)(C)COC(=O)c1ccc(OC)nn1
InChIInChI=1S/C12H18N2O3/c1-5-12(2,3)8-17-11(15)9-6-7-10(16-4)14-13-9/h6-7H,5,8H2,1-4H3
InChIKeyFHUZWLDEQWGJHP-UHFFFAOYSA-N
XLogP2.08
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate?
The IUPAC name of 2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate (CID 71987426) is 2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate.
What is the SMILES notation for 2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate?
The canonical SMILES for 2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate is CCC(C)(C)COC(=O)c1ccc(OC)nn1.
What is the InChIKey of 2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate?
The InChIKey is FHUZWLDEQWGJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-5-12(2,3)8-17-11(15)9-6-7-10(16-4)14-13-9/h6-7H,5,8H2,1-4H3.
What are the key properties of 2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate?
2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate is sourced from PubChem (CID 71987426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).