2-fluoro-1,4-dimethylpyrrole-3-carboxylic acid

C7H8FNO2 — CID 21051576

IUPAC2-fluoro-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCc1cn(C)c(F)c1C(=O)O
InChIInChI=1S/C7H8FNO2/c1-4-3-9(2)6(8)5(4)7(10)11/h3H,1-2H3,(H,10,11)
InChIKeyUSXDOLFAHXRJQJ-UHFFFAOYSA-N
MW157.14 g/mol
LogP1.17
Rot. Bonds1

About 2-fluoro-1,4-dimethylpyrrole-3-carboxylic acid

2-fluoro-1,4-dimethylpyrrole-3-carboxylic acid (PubChem CID 21051576) has the molecular formula C7H8FNO2 and a molecular weight of 157.14 g/mol. Its IUPAC name is 2-fluoro-1,4-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-1,4-dimethylpyrrole-3-carboxylic acid
PubChem CID21051576
Molecular FormulaC7H8FNO2
Molecular Weight157.14 g/mol
Exact Mass157.05
IUPAC Name2-fluoro-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCc1cn(C)c(F)c1C(=O)O
InChIInChI=1S/C7H8FNO2/c1-4-3-9(2)6(8)5(4)7(10)11/h3H,1-2H3,(H,10,11)
InChIKeyUSXDOLFAHXRJQJ-UHFFFAOYSA-N
XLogP1.17
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.14
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,4-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 2-fluoro-1,4-dimethylpyrrole-3-carboxylic acid (CID 21051576) is 2-fluoro-1,4-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-fluoro-1,4-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-fluoro-1,4-dimethylpyrrole-3-carboxylic acid is Cc1cn(C)c(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-1,4-dimethylpyrrole-3-carboxylic acid?
The InChIKey is USXDOLFAHXRJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2/c1-4-3-9(2)6(8)5(4)7(10)11/h3H,1-2H3,(H,10,11).
What are the key properties of 2-fluoro-1,4-dimethylpyrrole-3-carboxylic acid?
2-fluoro-1,4-dimethylpyrrole-3-carboxylic acid has a molecular weight of 157.14 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,4-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 21051576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).