(2,3-dichlorophenyl) 5-methylpyrazine-2-carboxylate

C12H8Cl2N2O2 — CID 2448619

IUPAC(2,3-dichlorophenyl) 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)Oc2cccc(Cl)c2Cl)cn1
InChIInChI=1S/C12H8Cl2N2O2/c1-7-5-16-9(6-15-7)12(17)18-10-4-2-3-8(13)11(10)14/h2-6H,1H3
InChIKeyCLWQAVHAGCHIFF-UHFFFAOYSA-N
MW283.11 g/mol
LogP3.31
Rot. Bonds2

About (2,3-dichlorophenyl) 5-methylpyrazine-2-carboxylate

(2,3-dichlorophenyl) 5-methylpyrazine-2-carboxylate (PubChem CID 2448619) has the molecular formula C12H8Cl2N2O2 and a molecular weight of 283.11 g/mol. Its IUPAC name is (2,3-dichlorophenyl) 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(2,3-dichlorophenyl) 5-methylpyrazine-2-carboxylate
PubChem CID2448619
Molecular FormulaC12H8Cl2N2O2
Molecular Weight283.11 g/mol
Exact Mass282.00
IUPAC Name(2,3-dichlorophenyl) 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)Oc2cccc(Cl)c2Cl)cn1
InChIInChI=1S/C12H8Cl2N2O2/c1-7-5-16-9(6-15-7)12(17)18-10-4-2-3-8(13)11(10)14/h2-6H,1H3
InChIKeyCLWQAVHAGCHIFF-UHFFFAOYSA-N
XLogP3.31
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.11
LogP ≤ 53.31
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 (2,3-dichlorophenyl) 5-methylpyrazine-2-carboxylate?
The IUPAC name of (2,3-dichlorophenyl) 5-methylpyrazine-2-carboxylate (CID 2448619) is (2,3-dichlorophenyl) 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for (2,3-dichlorophenyl) 5-methylpyrazine-2-carboxylate?
The canonical SMILES for (2,3-dichlorophenyl) 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)Oc2cccc(Cl)c2Cl)cn1.
What is the InChIKey of (2,3-dichlorophenyl) 5-methylpyrazine-2-carboxylate?
The InChIKey is CLWQAVHAGCHIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O2/c1-7-5-16-9(6-15-7)12(17)18-10-4-2-3-8(13)11(10)14/h2-6H,1H3.
What are the key properties of (2,3-dichlorophenyl) 5-methylpyrazine-2-carboxylate?
(2,3-dichlorophenyl) 5-methylpyrazine-2-carboxylate has a molecular weight of 283.11 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl) 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2448619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).