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

C13H19ClN2O3 — CID 122550012

IUPAC(1-chloro-2-methylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
SMILESCc1nc(C)c(COC(=O)OC(Cl)C(C)C)nc1C
InChIInChI=1S/C13H19ClN2O3/c1-7(2)12(14)19-13(17)18-6-11-10(5)15-8(3)9(4)16-11/h7,12H,6H2,1-5H3
InChIKeyQHHJYNSESFUVNM-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.28
Rot. Bonds4

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

(1-chloro-2-methylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate (PubChem CID 122550012) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is (1-chloro-2-methylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate.

Molecular Properties

Compound Name(1-chloro-2-methylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
PubChem CID122550012
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name(1-chloro-2-methylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
SMILESCc1nc(C)c(COC(=O)OC(Cl)C(C)C)nc1C
InChIInChI=1S/C13H19ClN2O3/c1-7(2)12(14)19-13(17)18-6-11-10(5)15-8(3)9(4)16-11/h7,12H,6H2,1-5H3
InChIKeyQHHJYNSESFUVNM-UHFFFAOYSA-N
XLogP3.28
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.28
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-chloro-2-methylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate?
The IUPAC name of (1-chloro-2-methylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate (CID 122550012) is (1-chloro-2-methylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate.
What is the SMILES notation for (1-chloro-2-methylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate?
The canonical SMILES for (1-chloro-2-methylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate is Cc1nc(C)c(COC(=O)OC(Cl)C(C)C)nc1C.
What is the InChIKey of (1-chloro-2-methylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate?
The InChIKey is QHHJYNSESFUVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-7(2)12(14)19-13(17)18-6-11-10(5)15-8(3)9(4)16-11/h7,12H,6H2,1-5H3.
What are the key properties of (1-chloro-2-methylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate?
(1-chloro-2-methylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate has a molecular weight of 286.76 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-methylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate is sourced from PubChem (CID 122550012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).