(4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate

C12H8BrClN2O2 — CID 2445745

IUPAC(4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate
SMILESCc1cc(Br)cc(Cl)c1OC(=O)c1cnccn1
InChIInChI=1S/C12H8BrClN2O2/c1-7-4-8(13)5-9(14)11(7)18-12(17)10-6-15-2-3-16-10/h2-6H,1H3
InChIKeyZAAJGVRZUXVMGL-UHFFFAOYSA-N
MW327.57 g/mol
LogP3.42
Rot. Bonds2

About (4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate

(4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate (PubChem CID 2445745) has the molecular formula C12H8BrClN2O2 and a molecular weight of 327.57 g/mol. Its IUPAC name is (4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate
PubChem CID2445745
Molecular FormulaC12H8BrClN2O2
Molecular Weight327.57 g/mol
Exact Mass325.95
IUPAC Name(4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate
SMILESCc1cc(Br)cc(Cl)c1OC(=O)c1cnccn1
InChIInChI=1S/C12H8BrClN2O2/c1-7-4-8(13)5-9(14)11(7)18-12(17)10-6-15-2-3-16-10/h2-6H,1H3
InChIKeyZAAJGVRZUXVMGL-UHFFFAOYSA-N
XLogP3.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.57
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate?
The IUPAC name of (4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate (CID 2445745) is (4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate.
What is the SMILES notation for (4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate?
The canonical SMILES for (4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate is Cc1cc(Br)cc(Cl)c1OC(=O)c1cnccn1.
What is the InChIKey of (4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate?
The InChIKey is ZAAJGVRZUXVMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O2/c1-7-4-8(13)5-9(14)11(7)18-12(17)10-6-15-2-3-16-10/h2-6H,1H3.
What are the key properties of (4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate?
(4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate has a molecular weight of 327.57 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate is sourced from PubChem (CID 2445745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).