methyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate

C13H11BrN2O2 — CID 135375330

IUPACmethyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc(Br)cn2)cc1C
InChIInChI=1S/C13H11BrN2O2/c1-8-5-9(3-4-10(8)13(17)18-2)11-6-16-12(14)7-15-11/h3-7H,1-2H3
InChIKeyFHDFSGBQXWTXKJ-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.00
Rot. Bonds2

About methyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate

methyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate (PubChem CID 135375330) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is methyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate
PubChem CID135375330
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Namemethyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc(Br)cn2)cc1C
InChIInChI=1S/C13H11BrN2O2/c1-8-5-9(3-4-10(8)13(17)18-2)11-6-16-12(14)7-15-11/h3-7H,1-2H3
InChIKeyFHDFSGBQXWTXKJ-UHFFFAOYSA-N
XLogP3.00
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate?
The IUPAC name of methyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate (CID 135375330) is methyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate.
What is the SMILES notation for methyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate?
The canonical SMILES for methyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate is COC(=O)c1ccc(-c2cnc(Br)cn2)cc1C.
What is the InChIKey of methyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate?
The InChIKey is FHDFSGBQXWTXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-8-5-9(3-4-10(8)13(17)18-2)11-6-16-12(14)7-15-11/h3-7H,1-2H3.
What are the key properties of methyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate?
methyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate has a molecular weight of 307.15 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate is sourced from PubChem (CID 135375330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).