(4-chlorophenyl)methyl pyrazine-2-carboxylate

C12H9ClN2O2 — CID 755832

IUPAC(4-chlorophenyl)methyl pyrazine-2-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1cnccn1
InChIInChI=1S/C12H9ClN2O2/c13-10-3-1-9(2-4-10)8-17-12(16)11-7-14-5-6-15-11/h1-7H,8H2
InChIKeyDTGXZNPQYCMDCM-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.49
Rot. Bonds3

About (4-chlorophenyl)methyl pyrazine-2-carboxylate

(4-chlorophenyl)methyl pyrazine-2-carboxylate (PubChem CID 755832) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is (4-chlorophenyl)methyl pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl pyrazine-2-carboxylate
PubChem CID755832
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name(4-chlorophenyl)methyl pyrazine-2-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1cnccn1
InChIInChI=1S/C12H9ClN2O2/c13-10-3-1-9(2-4-10)8-17-12(16)11-7-14-5-6-15-11/h1-7H,8H2
InChIKeyDTGXZNPQYCMDCM-UHFFFAOYSA-N
XLogP2.49
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-chlorophenyl)methyl pyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl pyrazine-2-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl pyrazine-2-carboxylate (CID 755832) is (4-chlorophenyl)methyl pyrazine-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl pyrazine-2-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl pyrazine-2-carboxylate is O=C(OCc1ccc(Cl)cc1)c1cnccn1.
What is the InChIKey of (4-chlorophenyl)methyl pyrazine-2-carboxylate?
The InChIKey is DTGXZNPQYCMDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c13-10-3-1-9(2-4-10)8-17-12(16)11-7-14-5-6-15-11/h1-7H,8H2.
What are the key properties of (4-chlorophenyl)methyl pyrazine-2-carboxylate?
(4-chlorophenyl)methyl pyrazine-2-carboxylate has a molecular weight of 248.67 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl pyrazine-2-carboxylate is sourced from PubChem (CID 755832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).