(6-bromo-3-methoxypyrazin-2-yl)methyl formate

C7H7BrN2O3 — CID 175376021

IUPAC(6-bromo-3-methoxypyrazin-2-yl)methyl formate
SMILESCOc1ncc(Br)nc1COC=O
InChIInChI=1S/C7H7BrN2O3/c1-12-7-5(3-13-4-11)10-6(8)2-9-7/h2,4H,3H2,1H3
InChIKeyZDJPZLGQRZEUNR-UHFFFAOYSA-N
MW247.05 g/mol
LogP0.92
Rot. Bonds4

About (6-bromo-3-methoxypyrazin-2-yl)methyl formate

(6-bromo-3-methoxypyrazin-2-yl)methyl formate (PubChem CID 175376021) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is (6-bromo-3-methoxypyrazin-2-yl)methyl formate.

Molecular Properties

Compound Name(6-bromo-3-methoxypyrazin-2-yl)methyl formate
PubChem CID175376021
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Name(6-bromo-3-methoxypyrazin-2-yl)methyl formate
SMILESCOc1ncc(Br)nc1COC=O
InChIInChI=1S/C7H7BrN2O3/c1-12-7-5(3-13-4-11)10-6(8)2-9-7/h2,4H,3H2,1H3
InChIKeyZDJPZLGQRZEUNR-UHFFFAOYSA-N
XLogP0.92
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-methoxypyrazin-2-yl)methyl formate?
The IUPAC name of (6-bromo-3-methoxypyrazin-2-yl)methyl formate (CID 175376021) is (6-bromo-3-methoxypyrazin-2-yl)methyl formate.
What is the SMILES notation for (6-bromo-3-methoxypyrazin-2-yl)methyl formate?
The canonical SMILES for (6-bromo-3-methoxypyrazin-2-yl)methyl formate is COc1ncc(Br)nc1COC=O.
What is the InChIKey of (6-bromo-3-methoxypyrazin-2-yl)methyl formate?
The InChIKey is ZDJPZLGQRZEUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c1-12-7-5(3-13-4-11)10-6(8)2-9-7/h2,4H,3H2,1H3.
What are the key properties of (6-bromo-3-methoxypyrazin-2-yl)methyl formate?
(6-bromo-3-methoxypyrazin-2-yl)methyl formate has a molecular weight of 247.05 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-methoxypyrazin-2-yl)methyl formate is sourced from PubChem (CID 175376021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).