3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid

C11H11ClN2O4 — CID 106469992

IUPAC3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cnc(Cl)cn2)COCCC1=O
InChIInChI=1S/C11H11ClN2O4/c12-9-5-13-7(4-14-9)3-11(10(16)17)6-18-2-1-8(11)15/h4-5H,1-3,6H2,(H,16,17)
InChIKeySYUWEIBCKPUFNM-UHFFFAOYSA-N
MW270.67 g/mol
LogP0.73
Rot. Bonds3

About 3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid

3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106469992) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is 3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid
PubChem CID106469992
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Name3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cnc(Cl)cn2)COCCC1=O
InChIInChI=1S/C11H11ClN2O4/c12-9-5-13-7(4-14-9)3-11(10(16)17)6-18-2-1-8(11)15/h4-5H,1-3,6H2,(H,16,17)
InChIKeySYUWEIBCKPUFNM-UHFFFAOYSA-N
XLogP0.73
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 50.73
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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Related Compounds

1-[(5-Chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 23461978
2-[(5-Chloropyrazin-2-yl)methyl]-2-methylpentanoic acid
CID 103055148
3-[(5-Chloropyrazin-2-yl)methyl]oxolane-3-carboxylic acid
CID 103055154
4-[(5-Chloropyrazin-2-yl)methyl]oxane-4-carboxylic acid
CID 103055155
1-[(5-Chloropyrazin-2-yl)methyl]cyclobutane-1-carboxylic acid
CID 103055160
Diethyl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate
CID 103055170
3-[(5-Chloropyrazin-2-yl)methyl]-2-methyloxolane-3-carboxylic acid
CID 103055179
Diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-methylpropanedioate
CID 103062134
Dipropan-2-yl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate
CID 103062135
Diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-ethylpropanedioate
CID 103062136
2-[(5-Chloropyrazin-2-yl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103062137
2-[(5-Chloropyrazin-2-yl)methyl]-3-ethoxy-3-oxopropanoic acid
CID 103062138

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid (CID 106469992) is 3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid is O=C(O)C1(Cc2cnc(Cl)cn2)COCCC1=O.
What is the InChIKey of 3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is SYUWEIBCKPUFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c12-9-5-13-7(4-14-9)3-11(10(16)17)6-18-2-1-8(11)15/h4-5H,1-3,6H2,(H,16,17).
What are the key properties of 3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid?
3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 270.67 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106469992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).