(E)-3-(3-pyrazin-2-ylphenyl)prop-2-enoic acid

C13H10N2O2 — CID 25263227

IUPAC(E)-3-(3-pyrazin-2-ylphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnccn2)c1
InChIInChI=1S/C13H10N2O2/c16-13(17)5-4-10-2-1-3-11(8-10)12-9-14-6-7-15-12/h1-9H,(H,16,17)/b5-4+
InChIKeyYFPSODDBEQFYGP-SNAWJCMRSA-N
MW226.24 g/mol
LogP2.24
Rot. Bonds3

About (E)-3-(3-pyrazin-2-ylphenyl)prop-2-enoic acid

(E)-3-(3-pyrazin-2-ylphenyl)prop-2-enoic acid (PubChem CID 25263227) has the molecular formula C13H10N2O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is (E)-3-(3-pyrazin-2-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-pyrazin-2-ylphenyl)prop-2-enoic acid
PubChem CID25263227
Molecular FormulaC13H10N2O2
Molecular Weight226.24 g/mol
Exact Mass226.07
IUPAC Name(E)-3-(3-pyrazin-2-ylphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnccn2)c1
InChIInChI=1S/C13H10N2O2/c16-13(17)5-4-10-2-1-3-11(8-10)12-9-14-6-7-15-12/h1-9H,(H,16,17)/b5-4+
InChIKeyYFPSODDBEQFYGP-SNAWJCMRSA-N
XLogP2.24
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.24
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 (E)-3-(3-pyrazin-2-ylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-pyrazin-2-ylphenyl)prop-2-enoic acid (CID 25263227) is (E)-3-(3-pyrazin-2-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-pyrazin-2-ylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-pyrazin-2-ylphenyl)prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cnccn2)c1.
What is the InChIKey of (E)-3-(3-pyrazin-2-ylphenyl)prop-2-enoic acid?
The InChIKey is YFPSODDBEQFYGP-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H10N2O2/c16-13(17)5-4-10-2-1-3-11(8-10)12-9-14-6-7-15-12/h1-9H,(H,16,17)/b5-4+.
What are the key properties of (E)-3-(3-pyrazin-2-ylphenyl)prop-2-enoic acid?
(E)-3-(3-pyrazin-2-ylphenyl)prop-2-enoic acid has a molecular weight of 226.24 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-pyrazin-2-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 25263227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).