2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid

C16H13FN2O2 — CID 3749229

IUPAC2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
SMILESCc1cc(C=C(C#N)C(=O)O)c(C)n1-c1ccccc1F
InChIInChI=1S/C16H13FN2O2/c1-10-7-12(8-13(9-18)16(20)21)11(2)19(10)15-6-4-3-5-14(15)17/h3-8H,1-2H3,(H,20,21)
InChIKeyGWHMXMMDGPZBAN-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.22
Rot. Bonds3

About 2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid

2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid (PubChem CID 3749229) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
PubChem CID3749229
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
SMILESCc1cc(C=C(C#N)C(=O)O)c(C)n1-c1ccccc1F
InChIInChI=1S/C16H13FN2O2/c1-10-7-12(8-13(9-18)16(20)21)11(2)19(10)15-6-4-3-5-14(15)17/h3-8H,1-2H3,(H,20,21)
InChIKeyGWHMXMMDGPZBAN-UHFFFAOYSA-N
XLogP3.22
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421131
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421129
(E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6077165
2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3471470
2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoic acid
CID 3587586
N-(1-amino-1-oxopropan-2-yl)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 71943384
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
CID 4598035
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3871464
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 1405179
(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
(E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
CID 92534719
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 874046

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid (CID 3749229) is 2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid is Cc1cc(C=C(C#N)C(=O)O)c(C)n1-c1ccccc1F.
What is the InChIKey of 2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The InChIKey is GWHMXMMDGPZBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-10-7-12(8-13(9-18)16(20)21)11(2)19(10)15-6-4-3-5-14(15)17/h3-8H,1-2H3,(H,20,21).
What are the key properties of 2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid has a molecular weight of 284.29 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 3749229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).