methyl 7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate

C8H6BrN3O2 — CID 138111834

IUPACmethyl 7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc2[nH]cc(Br)c2n1
InChIInChI=1S/C8H6BrN3O2/c1-14-8(13)5-3-11-7-6(12-5)4(9)2-10-7/h2-3H,1H3,(H,10,11)
InChIKeyQVWBJCYIUWJRBE-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.51
Rot. Bonds1

About methyl 7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate

methyl 7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate (PubChem CID 138111834) has the molecular formula C8H6BrN3O2 and a molecular weight of 256.06 g/mol. Its IUPAC name is methyl 7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate
PubChem CID138111834
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Namemethyl 7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc2[nH]cc(Br)c2n1
InChIInChI=1S/C8H6BrN3O2/c1-14-8(13)5-3-11-7-6(12-5)4(9)2-10-7/h2-3H,1H3,(H,10,11)
InChIKeyQVWBJCYIUWJRBE-UHFFFAOYSA-N
XLogP1.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate?
The IUPAC name of methyl 7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate (CID 138111834) is methyl 7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate?
The canonical SMILES for methyl 7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate is COC(=O)c1cnc2[nH]cc(Br)c2n1.
What is the InChIKey of methyl 7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate?
The InChIKey is QVWBJCYIUWJRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c1-14-8(13)5-3-11-7-6(12-5)4(9)2-10-7/h2-3H,1H3,(H,10,11).
What are the key properties of methyl 7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate?
methyl 7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate has a molecular weight of 256.06 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate is sourced from PubChem (CID 138111834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).