3-(1-fluoroethenyl)-4-methyl-2,5-dihydropyrrole-1-carboxylic acid

C8H10FNO2 — CID 123361431

IUPAC3-(1-fluoroethenyl)-4-methyl-2,5-dihydropyrrole-1-carboxylic acid
SMILESC=C(F)C1=C(C)CN(C(=O)O)C1
InChIInChI=1S/C8H10FNO2/c1-5-3-10(8(11)12)4-7(5)6(2)9/h2-4H2,1H3,(H,11,12)
InChIKeyPLZUURPIHUNBHT-UHFFFAOYSA-N
MW171.17 g/mol
LogP1.78
Rot. Bonds1

About 3-(1-fluoroethenyl)-4-methyl-2,5-dihydropyrrole-1-carboxylic acid

3-(1-fluoroethenyl)-4-methyl-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 123361431) has the molecular formula C8H10FNO2 and a molecular weight of 171.17 g/mol. Its IUPAC name is 3-(1-fluoroethenyl)-4-methyl-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-fluoroethenyl)-4-methyl-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID123361431
Molecular FormulaC8H10FNO2
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name3-(1-fluoroethenyl)-4-methyl-2,5-dihydropyrrole-1-carboxylic acid
SMILESC=C(F)C1=C(C)CN(C(=O)O)C1
InChIInChI=1S/C8H10FNO2/c1-5-3-10(8(11)12)4-7(5)6(2)9/h2-4H2,1H3,(H,11,12)
InChIKeyPLZUURPIHUNBHT-UHFFFAOYSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoroethenyl)-4-methyl-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of 3-(1-fluoroethenyl)-4-methyl-2,5-dihydropyrrole-1-carboxylic acid (CID 123361431) is 3-(1-fluoroethenyl)-4-methyl-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for 3-(1-fluoroethenyl)-4-methyl-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for 3-(1-fluoroethenyl)-4-methyl-2,5-dihydropyrrole-1-carboxylic acid is C=C(F)C1=C(C)CN(C(=O)O)C1.
What is the InChIKey of 3-(1-fluoroethenyl)-4-methyl-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is PLZUURPIHUNBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO2/c1-5-3-10(8(11)12)4-7(5)6(2)9/h2-4H2,1H3,(H,11,12).
What are the key properties of 3-(1-fluoroethenyl)-4-methyl-2,5-dihydropyrrole-1-carboxylic acid?
3-(1-fluoroethenyl)-4-methyl-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 171.17 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethenyl)-4-methyl-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 123361431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).