3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid

C9H10FNO2 — CID 79726924

IUPAC3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid
SMILESCCn1cccc1C=C(F)C(=O)O
InChIInChI=1S/C9H10FNO2/c1-2-11-5-3-4-7(11)6-8(10)9(12)13/h3-6H,2H2,1H3,(H,12,13)
InChIKeyIARCEAVGBMRHOY-UHFFFAOYSA-N
MW183.18 g/mol
LogP1.90
Rot. Bonds3

About 3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid

3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid (PubChem CID 79726924) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is 3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid
PubChem CID79726924
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid
SMILESCCn1cccc1C=C(F)C(=O)O
InChIInChI=1S/C9H10FNO2/c1-2-11-5-3-4-7(11)6-8(10)9(12)13/h3-6H,2H2,1H3,(H,12,13)
InChIKeyIARCEAVGBMRHOY-UHFFFAOYSA-N
XLogP1.90
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 51.90
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 3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid (CID 79726924) is 3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid is CCn1cccc1C=C(F)C(=O)O.
What is the InChIKey of 3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid?
The InChIKey is IARCEAVGBMRHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2/c1-2-11-5-3-4-7(11)6-8(10)9(12)13/h3-6H,2H2,1H3,(H,12,13).
What are the key properties of 3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid?
3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid has a molecular weight of 183.18 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 79726924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).