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

C11H15ClN2O3 — CID 122550013

IUPAC1-chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
SMILESCc1nc(C)c(COC(=O)OC(C)Cl)nc1C
InChIInChI=1S/C11H15ClN2O3/c1-6-7(2)14-10(8(3)13-6)5-16-11(15)17-9(4)12/h9H,5H2,1-4H3
InChIKeyZZRNMDKAVNTBEN-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.64
Rot. Bonds3

About 1-chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate

1-chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate (PubChem CID 122550013) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 1-chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate.

Molecular Properties

Compound Name1-chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
PubChem CID122550013
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name1-chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
SMILESCc1nc(C)c(COC(=O)OC(C)Cl)nc1C
InChIInChI=1S/C11H15ClN2O3/c1-6-7(2)14-10(8(3)13-6)5-16-11(15)17-9(4)12/h9H,5H2,1-4H3
InChIKeyZZRNMDKAVNTBEN-UHFFFAOYSA-N
XLogP2.64
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate?
The IUPAC name of 1-chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate (CID 122550013) is 1-chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate.
What is the SMILES notation for 1-chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate?
The canonical SMILES for 1-chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate is Cc1nc(C)c(COC(=O)OC(C)Cl)nc1C.
What is the InChIKey of 1-chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate?
The InChIKey is ZZRNMDKAVNTBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-6-7(2)14-10(8(3)13-6)5-16-11(15)17-9(4)12/h9H,5H2,1-4H3.
What are the key properties of 1-chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate?
1-chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate has a molecular weight of 258.70 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate is sourced from PubChem (CID 122550013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).