(E)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid

C8H7FN2O2 — CID 170439155

IUPAC(E)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid
SMILESCc1cncc(/C=C(/F)C(=O)O)n1
InChIInChI=1S/C8H7FN2O2/c1-5-3-10-4-6(11-5)2-7(9)8(12)13/h2-4H,1H3,(H,12,13)/b7-2+
InChIKeyQRYBLJFZAGWIPJ-FARCUNLSSA-N
MW182.15 g/mol
LogP1.18
Rot. Bonds2

About (E)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid

(E)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid (PubChem CID 170439155) has the molecular formula C8H7FN2O2 and a molecular weight of 182.15 g/mol. Its IUPAC name is (E)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid
PubChem CID170439155
Molecular FormulaC8H7FN2O2
Molecular Weight182.15 g/mol
Exact Mass182.05
IUPAC Name(E)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid
SMILESCc1cncc(/C=C(/F)C(=O)O)n1
InChIInChI=1S/C8H7FN2O2/c1-5-3-10-4-6(11-5)2-7(9)8(12)13/h2-4H,1H3,(H,12,13)/b7-2+
InChIKeyQRYBLJFZAGWIPJ-FARCUNLSSA-N
XLogP1.18
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 51.18
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)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid (CID 170439155) is (E)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid is Cc1cncc(/C=C(/F)C(=O)O)n1.
What is the InChIKey of (E)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid?
The InChIKey is QRYBLJFZAGWIPJ-FARCUNLSSA-N. The full InChI is InChI=1S/C8H7FN2O2/c1-5-3-10-4-6(11-5)2-7(9)8(12)13/h2-4H,1H3,(H,12,13)/b7-2+.
What are the key properties of (E)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid?
(E)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid has a molecular weight of 182.15 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 170439155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).