(3,5,6-trimethylpyrazin-2-yl)methyl 2-bromoacetate

C10H13BrN2O2 — CID 141229872

IUPAC(3,5,6-trimethylpyrazin-2-yl)methyl 2-bromoacetate
SMILESCc1nc(C)c(COC(=O)CBr)nc1C
InChIInChI=1S/C10H13BrN2O2/c1-6-7(2)13-9(8(3)12-6)5-15-10(14)4-11/h4-5H2,1-3H3
InChIKeyAPKXZLTUZBLNHC-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.84
Rot. Bonds3

About (3,5,6-trimethylpyrazin-2-yl)methyl 2-bromoacetate

(3,5,6-trimethylpyrazin-2-yl)methyl 2-bromoacetate (PubChem CID 141229872) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl 2-bromoacetate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl)methyl 2-bromoacetate
PubChem CID141229872
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Name(3,5,6-trimethylpyrazin-2-yl)methyl 2-bromoacetate
SMILESCc1nc(C)c(COC(=O)CBr)nc1C
InChIInChI=1S/C10H13BrN2O2/c1-6-7(2)13-9(8(3)12-6)5-15-10(14)4-11/h4-5H2,1-3H3
InChIKeyAPKXZLTUZBLNHC-UHFFFAOYSA-N
XLogP1.84
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methylacetate-3,5,6-trimethylpyrazine
CID 85138582
(3,5,6-Trimethylpyrazin-2-yl)methyl 3-methylbutanoate
CID 71467094
(3,5,6-Trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate
CID 46896576
(3,5,6-Trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate
CID 46896577
[5-(Acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate
CID 53346217
(3,5,6-Trimethylpyrazin-2-yl)methyl 2-methylpropanoate
CID 141222358
(3,5,6-Trimethylpyrazin-2-yl)methyl propanoate
CID 141222359
(3,5,6-Trimethylpyrazin-2-yl)methyl butanoate
CID 141222364
(3,5,6-Trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate
CID 141229876
2-Bromo-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]acetaldehyde
CID 141266456
2,5-Bis(ethoxymethyl)-3,6-dimethylpyrazine
CID 141337777
Ethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
CID 145154455

Frequently Asked Questions

What is the IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 2-bromoacetate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 2-bromoacetate (CID 141229872) is (3,5,6-trimethylpyrazin-2-yl)methyl 2-bromoacetate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl 2-bromoacetate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl 2-bromoacetate is Cc1nc(C)c(COC(=O)CBr)nc1C.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl 2-bromoacetate?
The InChIKey is APKXZLTUZBLNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-6-7(2)13-9(8(3)12-6)5-15-10(14)4-11/h4-5H2,1-3H3.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl 2-bromoacetate?
(3,5,6-trimethylpyrazin-2-yl)methyl 2-bromoacetate has a molecular weight of 273.13 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-trimethylpyrazin-2-yl)methyl 2-bromoacetate is sourced from PubChem (CID 141229872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).