ethyl 3-chloro-2-oxopyrazine-1-carboxylate

C7H7ClN2O3 — CID 66521756

IUPACethyl 3-chloro-2-oxopyrazine-1-carboxylate
SMILESCCOC(=O)n1ccnc(Cl)c1=O
InChIInChI=1S/C7H7ClN2O3/c1-2-13-7(12)10-4-3-9-5(8)6(10)11/h3-4H,2H2,1H3
InChIKeyXZXUFUFGQVXBQQ-UHFFFAOYSA-N
MW202.60 g/mol
LogP0.90
Rot. Bonds1

About ethyl 3-chloro-2-oxopyrazine-1-carboxylate

ethyl 3-chloro-2-oxopyrazine-1-carboxylate (PubChem CID 66521756) has the molecular formula C7H7ClN2O3 and a molecular weight of 202.60 g/mol. Its IUPAC name is ethyl 3-chloro-2-oxopyrazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-2-oxopyrazine-1-carboxylate
PubChem CID66521756
Molecular FormulaC7H7ClN2O3
Molecular Weight202.60 g/mol
Exact Mass202.01
IUPAC Nameethyl 3-chloro-2-oxopyrazine-1-carboxylate
SMILESCCOC(=O)n1ccnc(Cl)c1=O
InChIInChI=1S/C7H7ClN2O3/c1-2-13-7(12)10-4-3-9-5(8)6(10)11/h3-4H,2H2,1H3
InChIKeyXZXUFUFGQVXBQQ-UHFFFAOYSA-N
XLogP0.90
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.60
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Chloro-1-(methoxymethyl)pyrazin-2-one
CID 114561459
3-Chloro-1-(ethoxymethyl)pyrazin-2-one
CID 114561775

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-oxopyrazine-1-carboxylate?
The IUPAC name of ethyl 3-chloro-2-oxopyrazine-1-carboxylate (CID 66521756) is ethyl 3-chloro-2-oxopyrazine-1-carboxylate.
What is the SMILES notation for ethyl 3-chloro-2-oxopyrazine-1-carboxylate?
The canonical SMILES for ethyl 3-chloro-2-oxopyrazine-1-carboxylate is CCOC(=O)n1ccnc(Cl)c1=O.
What is the InChIKey of ethyl 3-chloro-2-oxopyrazine-1-carboxylate?
The InChIKey is XZXUFUFGQVXBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O3/c1-2-13-7(12)10-4-3-9-5(8)6(10)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-chloro-2-oxopyrazine-1-carboxylate?
ethyl 3-chloro-2-oxopyrazine-1-carboxylate has a molecular weight of 202.60 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-oxopyrazine-1-carboxylate is sourced from PubChem (CID 66521756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).