formyl 5-chloropyrazine-2-carboxylate

C6H3ClN2O3 — CID 91069657

IUPACformyl 5-chloropyrazine-2-carboxylate
SMILESO=COC(=O)c1cnc(Cl)cn1
InChIInChI=1S/C6H3ClN2O3/c7-5-2-8-4(1-9-5)6(11)12-3-10/h1-3H
InChIKeyRJUBOLSVJPEJJT-UHFFFAOYSA-N
MW186.55 g/mol
LogP0.44
Rot. Bonds2

About formyl 5-chloropyrazine-2-carboxylate

formyl 5-chloropyrazine-2-carboxylate (PubChem CID 91069657) has the molecular formula C6H3ClN2O3 and a molecular weight of 186.55 g/mol. Its IUPAC name is formyl 5-chloropyrazine-2-carboxylate.

Molecular Properties

Compound Nameformyl 5-chloropyrazine-2-carboxylate
PubChem CID91069657
Molecular FormulaC6H3ClN2O3
Molecular Weight186.55 g/mol
Exact Mass185.98
IUPAC Nameformyl 5-chloropyrazine-2-carboxylate
SMILESO=COC(=O)c1cnc(Cl)cn1
InChIInChI=1S/C6H3ClN2O3/c7-5-2-8-4(1-9-5)6(11)12-3-10/h1-3H
InChIKeyRJUBOLSVJPEJJT-UHFFFAOYSA-N
XLogP0.44
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.55
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl 5-chloropyrazine-2-carboxylate?
The IUPAC name of formyl 5-chloropyrazine-2-carboxylate (CID 91069657) is formyl 5-chloropyrazine-2-carboxylate.
What is the SMILES notation for formyl 5-chloropyrazine-2-carboxylate?
The canonical SMILES for formyl 5-chloropyrazine-2-carboxylate is O=COC(=O)c1cnc(Cl)cn1.
What is the InChIKey of formyl 5-chloropyrazine-2-carboxylate?
The InChIKey is RJUBOLSVJPEJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O3/c7-5-2-8-4(1-9-5)6(11)12-3-10/h1-3H.
What are the key properties of formyl 5-chloropyrazine-2-carboxylate?
formyl 5-chloropyrazine-2-carboxylate has a molecular weight of 186.55 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 5-chloropyrazine-2-carboxylate is sourced from PubChem (CID 91069657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).