2-[(5-chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid

C9H9ClN2O4 — CID 103062137

IUPAC2-[(5-chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1cnc(Cl)cn1)C(=O)O
InChIInChI=1S/C9H9ClN2O4/c1-16-9(15)6(8(13)14)2-5-3-12-7(10)4-11-5/h3-4,6H,2H2,1H3,(H,13,14)
InChIKeyXGBPUBJSEZYGQM-UHFFFAOYSA-N
MW244.63 g/mol
LogP0.55
Rot. Bonds4

About 2-[(5-chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid

2-[(5-chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid (PubChem CID 103062137) has the molecular formula C9H9ClN2O4 and a molecular weight of 244.63 g/mol. Its IUPAC name is 2-[(5-chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(5-chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid
PubChem CID103062137
Molecular FormulaC9H9ClN2O4
Molecular Weight244.63 g/mol
Exact Mass244.03
IUPAC Name2-[(5-chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1cnc(Cl)cn1)C(=O)O
InChIInChI=1S/C9H9ClN2O4/c1-16-9(15)6(8(13)14)2-5-3-12-7(10)4-11-5/h3-4,6H,2H2,1H3,(H,13,14)
InChIKeyXGBPUBJSEZYGQM-UHFFFAOYSA-N
XLogP0.55
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid?
The IUPAC name of 2-[(5-chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid (CID 103062137) is 2-[(5-chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-[(5-chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid?
The canonical SMILES for 2-[(5-chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid is COC(=O)C(Cc1cnc(Cl)cn1)C(=O)O.
What is the InChIKey of 2-[(5-chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid?
The InChIKey is XGBPUBJSEZYGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4/c1-16-9(15)6(8(13)14)2-5-3-12-7(10)4-11-5/h3-4,6H,2H2,1H3,(H,13,14).
What are the key properties of 2-[(5-chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid?
2-[(5-chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid has a molecular weight of 244.63 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 103062137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).