3-(6-chloropyrazin-2-yl)-2-methylpent-2-enoic acid

C10H11ClN2O2 — CID 173075013

IUPAC3-(6-chloropyrazin-2-yl)-2-methylpent-2-enoic acid
SMILESCCC(=C(C)C(=O)O)c1cncc(Cl)n1
InChIInChI=1S/C10H11ClN2O2/c1-3-7(6(2)10(14)15)8-4-12-5-9(11)13-8/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyUECSCIFQIMKTRR-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.40
Rot. Bonds3

About 3-(6-chloropyrazin-2-yl)-2-methylpent-2-enoic acid

3-(6-chloropyrazin-2-yl)-2-methylpent-2-enoic acid (PubChem CID 173075013) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is 3-(6-chloropyrazin-2-yl)-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name3-(6-chloropyrazin-2-yl)-2-methylpent-2-enoic acid
PubChem CID173075013
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Name3-(6-chloropyrazin-2-yl)-2-methylpent-2-enoic acid
SMILESCCC(=C(C)C(=O)O)c1cncc(Cl)n1
InChIInChI=1S/C10H11ClN2O2/c1-3-7(6(2)10(14)15)8-4-12-5-9(11)13-8/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyUECSCIFQIMKTRR-UHFFFAOYSA-N
XLogP2.40
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyrazin-2-yl)-2-methylpent-2-enoic acid?
The IUPAC name of 3-(6-chloropyrazin-2-yl)-2-methylpent-2-enoic acid (CID 173075013) is 3-(6-chloropyrazin-2-yl)-2-methylpent-2-enoic acid.
What is the SMILES notation for 3-(6-chloropyrazin-2-yl)-2-methylpent-2-enoic acid?
The canonical SMILES for 3-(6-chloropyrazin-2-yl)-2-methylpent-2-enoic acid is CCC(=C(C)C(=O)O)c1cncc(Cl)n1.
What is the InChIKey of 3-(6-chloropyrazin-2-yl)-2-methylpent-2-enoic acid?
The InChIKey is UECSCIFQIMKTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c1-3-7(6(2)10(14)15)8-4-12-5-9(11)13-8/h4-5H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-(6-chloropyrazin-2-yl)-2-methylpent-2-enoic acid?
3-(6-chloropyrazin-2-yl)-2-methylpent-2-enoic acid has a molecular weight of 226.66 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyrazin-2-yl)-2-methylpent-2-enoic acid is sourced from PubChem (CID 173075013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).