methyl 3-(6-methylpyridazin-3-yl)benzoate

C13H12N2O2 — CID 69489500

IUPACmethyl 3-(6-methylpyridazin-3-yl)benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C)nn2)c1
InChIInChI=1S/C13H12N2O2/c1-9-6-7-12(15-14-9)10-4-3-5-11(8-10)13(16)17-2/h3-8H,1-2H3
InChIKeyGTLIWFAEWCMGRX-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.24
Rot. Bonds2

About methyl 3-(6-methylpyridazin-3-yl)benzoate

methyl 3-(6-methylpyridazin-3-yl)benzoate (PubChem CID 69489500) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl 3-(6-methylpyridazin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(6-methylpyridazin-3-yl)benzoate
PubChem CID69489500
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Namemethyl 3-(6-methylpyridazin-3-yl)benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C)nn2)c1
InChIInChI=1S/C13H12N2O2/c1-9-6-7-12(15-14-9)10-4-3-5-11(8-10)13(16)17-2/h3-8H,1-2H3
InChIKeyGTLIWFAEWCMGRX-UHFFFAOYSA-N
XLogP2.24
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-methylpyridazin-3-yl)benzoate?
The IUPAC name of methyl 3-(6-methylpyridazin-3-yl)benzoate (CID 69489500) is methyl 3-(6-methylpyridazin-3-yl)benzoate.
What is the SMILES notation for methyl 3-(6-methylpyridazin-3-yl)benzoate?
The canonical SMILES for methyl 3-(6-methylpyridazin-3-yl)benzoate is COC(=O)c1cccc(-c2ccc(C)nn2)c1.
What is the InChIKey of methyl 3-(6-methylpyridazin-3-yl)benzoate?
The InChIKey is GTLIWFAEWCMGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9-6-7-12(15-14-9)10-4-3-5-11(8-10)13(16)17-2/h3-8H,1-2H3.
What are the key properties of methyl 3-(6-methylpyridazin-3-yl)benzoate?
methyl 3-(6-methylpyridazin-3-yl)benzoate has a molecular weight of 228.25 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-methylpyridazin-3-yl)benzoate is sourced from PubChem (CID 69489500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).