chloromethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate

C10H13ClN2O3 — CID 122550017

IUPACchloromethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
SMILESCc1nc(C)c(COC(=O)OCCl)nc1C
InChIInChI=1S/C10H13ClN2O3/c1-6-7(2)13-9(8(3)12-6)4-15-10(14)16-5-11/h4-5H2,1-3H3
InChIKeyKKXKVXAZIWZFOI-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.25
Rot. Bonds3

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

chloromethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate (PubChem CID 122550017) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is chloromethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate.

Molecular Properties

Compound Namechloromethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
PubChem CID122550017
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Namechloromethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
SMILESCc1nc(C)c(COC(=O)OCCl)nc1C
InChIInChI=1S/C10H13ClN2O3/c1-6-7(2)13-9(8(3)12-6)4-15-10(14)16-5-11/h4-5H2,1-3H3
InChIKeyKKXKVXAZIWZFOI-UHFFFAOYSA-N
XLogP2.25
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
[5-(Acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate
CID 53346217
(1-Chloro-2-methylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
CID 122550012
1-Chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
CID 122550013
(1-Chloro-2,2-dimethylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
CID 122550015
2-(1,3-Dioxolan-2-yl)-3,5,6-trimethylpyrazine
CID 122684100
(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
2,5-Bis(ethoxymethyl)-3,6-dimethylpyrazine
CID 141337777
3,3-Dimethylbutan-2-yl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
CID 145154454
Ethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
CID 145154455

Frequently Asked Questions

What is the IUPAC name of chloromethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate?
The IUPAC name of chloromethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate (CID 122550017) is chloromethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate.
What is the SMILES notation for chloromethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate?
The canonical SMILES for chloromethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate is Cc1nc(C)c(COC(=O)OCCl)nc1C.
What is the InChIKey of chloromethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate?
The InChIKey is KKXKVXAZIWZFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c1-6-7(2)13-9(8(3)12-6)4-15-10(14)16-5-11/h4-5H2,1-3H3.
What are the key properties of chloromethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate?
chloromethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate has a molecular weight of 244.68 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate is sourced from PubChem (CID 122550017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).