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

C14H21ClN2O3 — CID 122550015

IUPAC(1-chloro-2,2-dimethylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
SMILESCc1nc(C)c(COC(=O)OC(Cl)C(C)(C)C)nc1C
InChIInChI=1S/C14H21ClN2O3/c1-8-9(2)17-11(10(3)16-8)7-19-13(18)20-12(15)14(4,5)6/h12H,7H2,1-6H3
InChIKeyLFBORFDUBHIOJQ-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.67
Rot. Bonds3

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

(1-chloro-2,2-dimethylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate (PubChem CID 122550015) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is (1-chloro-2,2-dimethylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate.

Molecular Properties

Compound Name(1-chloro-2,2-dimethylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
PubChem CID122550015
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name(1-chloro-2,2-dimethylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
SMILESCc1nc(C)c(COC(=O)OC(Cl)C(C)(C)C)nc1C
InChIInChI=1S/C14H21ClN2O3/c1-8-9(2)17-11(10(3)16-8)7-19-13(18)20-12(15)14(4,5)6/h12H,7H2,1-6H3
InChIKeyLFBORFDUBHIOJQ-UHFFFAOYSA-N
XLogP3.67
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.67
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-2,2-dimethylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate?
The IUPAC name of (1-chloro-2,2-dimethylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate (CID 122550015) is (1-chloro-2,2-dimethylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate.
What is the SMILES notation for (1-chloro-2,2-dimethylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate?
The canonical SMILES for (1-chloro-2,2-dimethylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate is Cc1nc(C)c(COC(=O)OC(Cl)C(C)(C)C)nc1C.
What is the InChIKey of (1-chloro-2,2-dimethylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate?
The InChIKey is LFBORFDUBHIOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-8-9(2)17-11(10(3)16-8)7-19-13(18)20-12(15)14(4,5)6/h12H,7H2,1-6H3.
What are the key properties of (1-chloro-2,2-dimethylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate?
(1-chloro-2,2-dimethylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate has a molecular weight of 300.79 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2,2-dimethylpropyl) (3,5,6-trimethylpyrazin-2-yl)methyl carbonate is sourced from PubChem (CID 122550015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).