(4-bromophenyl)methyl 5-methylpyrazine-2-carboxylate

C13H11BrN2O2 — CID 4804238

IUPAC(4-bromophenyl)methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2ccc(Br)cc2)cn1
InChIInChI=1S/C13H11BrN2O2/c1-9-6-16-12(7-15-9)13(17)18-8-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3
InChIKeyIQKUNFKIIWHQCN-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.90
Rot. Bonds3

About (4-bromophenyl)methyl 5-methylpyrazine-2-carboxylate

(4-bromophenyl)methyl 5-methylpyrazine-2-carboxylate (PubChem CID 4804238) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is (4-bromophenyl)methyl 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 5-methylpyrazine-2-carboxylate
PubChem CID4804238
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name(4-bromophenyl)methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2ccc(Br)cc2)cn1
InChIInChI=1S/C13H11BrN2O2/c1-9-6-16-12(7-15-9)13(17)18-8-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3
InChIKeyIQKUNFKIIWHQCN-UHFFFAOYSA-N
XLogP2.90
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 5-methylpyrazine-2-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 5-methylpyrazine-2-carboxylate (CID 4804238) is (4-bromophenyl)methyl 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 5-methylpyrazine-2-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCc2ccc(Br)cc2)cn1.
What is the InChIKey of (4-bromophenyl)methyl 5-methylpyrazine-2-carboxylate?
The InChIKey is IQKUNFKIIWHQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-9-6-16-12(7-15-9)13(17)18-8-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3.
What are the key properties of (4-bromophenyl)methyl 5-methylpyrazine-2-carboxylate?
(4-bromophenyl)methyl 5-methylpyrazine-2-carboxylate has a molecular weight of 307.15 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 4804238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).