(Z)-2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid

C8H8FNO2 — CID 167738687

IUPAC(Z)-2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid
SMILESCn1cccc1/C=C(\F)C(=O)O
InChIInChI=1S/C8H8FNO2/c1-10-4-2-3-6(10)5-7(9)8(11)12/h2-5H,1H3,(H,11,12)/b7-5-
InChIKeyDOUHYPORWGAROY-ALCCZGGFSA-N
MW169.15 g/mol
LogP1.42
Rot. Bonds2

About (Z)-2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid

(Z)-2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid (PubChem CID 167738687) has the molecular formula C8H8FNO2 and a molecular weight of 169.15 g/mol. Its IUPAC name is (Z)-2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid
PubChem CID167738687
Molecular FormulaC8H8FNO2
Molecular Weight169.15 g/mol
Exact Mass169.05
IUPAC Name(Z)-2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid
SMILESCn1cccc1/C=C(\F)C(=O)O
InChIInChI=1S/C8H8FNO2/c1-10-4-2-3-6(10)5-7(9)8(11)12/h2-5H,1H3,(H,11,12)/b7-5-
InChIKeyDOUHYPORWGAROY-ALCCZGGFSA-N
XLogP1.42
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.15
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (Z)-2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid?
The IUPAC name of (Z)-2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid (CID 167738687) is (Z)-2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid is Cn1cccc1/C=C(\F)C(=O)O.
What is the InChIKey of (Z)-2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid?
The InChIKey is DOUHYPORWGAROY-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H8FNO2/c1-10-4-2-3-6(10)5-7(9)8(11)12/h2-5H,1H3,(H,11,12)/b7-5-.
What are the key properties of (Z)-2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid?
(Z)-2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid has a molecular weight of 169.15 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 167738687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).