5-(2,5-dimethylpyrrol-1-yl)-7-hydroxycyclohepta-1,4,6-triene-1-carboxylic acid

C14H15NO3 — CID 143839201

IUPAC5-(2,5-dimethylpyrrol-1-yl)-7-hydroxycyclohepta-1,4,6-triene-1-carboxylic acid
SMILESCc1ccc(C)n1C1=CCC=C(C(=O)O)C(O)=C1
InChIInChI=1S/C14H15NO3/c1-9-6-7-10(2)15(9)11-4-3-5-12(14(17)18)13(16)8-11/h4-8,16H,3H2,1-2H3,(H,17,18)
InChIKeyGMLXSVGHXOMRPK-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.80
Rot. Bonds2

About 5-(2,5-dimethylpyrrol-1-yl)-7-hydroxycyclohepta-1,4,6-triene-1-carboxylic acid

5-(2,5-dimethylpyrrol-1-yl)-7-hydroxycyclohepta-1,4,6-triene-1-carboxylic acid (PubChem CID 143839201) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrrol-1-yl)-7-hydroxycyclohepta-1,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name5-(2,5-dimethylpyrrol-1-yl)-7-hydroxycyclohepta-1,4,6-triene-1-carboxylic acid
PubChem CID143839201
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name5-(2,5-dimethylpyrrol-1-yl)-7-hydroxycyclohepta-1,4,6-triene-1-carboxylic acid
SMILESCc1ccc(C)n1C1=CCC=C(C(=O)O)C(O)=C1
InChIInChI=1S/C14H15NO3/c1-9-6-7-10(2)15(9)11-4-3-5-12(14(17)18)13(16)8-11/h4-8,16H,3H2,1-2H3,(H,17,18)
InChIKeyGMLXSVGHXOMRPK-UHFFFAOYSA-N
XLogP2.80
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylpyrrol-1-yl)-7-hydroxycyclohepta-1,4,6-triene-1-carboxylic acid?
The IUPAC name of 5-(2,5-dimethylpyrrol-1-yl)-7-hydroxycyclohepta-1,4,6-triene-1-carboxylic acid (CID 143839201) is 5-(2,5-dimethylpyrrol-1-yl)-7-hydroxycyclohepta-1,4,6-triene-1-carboxylic acid.
What is the SMILES notation for 5-(2,5-dimethylpyrrol-1-yl)-7-hydroxycyclohepta-1,4,6-triene-1-carboxylic acid?
The canonical SMILES for 5-(2,5-dimethylpyrrol-1-yl)-7-hydroxycyclohepta-1,4,6-triene-1-carboxylic acid is Cc1ccc(C)n1C1=CCC=C(C(=O)O)C(O)=C1.
What is the InChIKey of 5-(2,5-dimethylpyrrol-1-yl)-7-hydroxycyclohepta-1,4,6-triene-1-carboxylic acid?
The InChIKey is GMLXSVGHXOMRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9-6-7-10(2)15(9)11-4-3-5-12(14(17)18)13(16)8-11/h4-8,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 5-(2,5-dimethylpyrrol-1-yl)-7-hydroxycyclohepta-1,4,6-triene-1-carboxylic acid?
5-(2,5-dimethylpyrrol-1-yl)-7-hydroxycyclohepta-1,4,6-triene-1-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrrol-1-yl)-7-hydroxycyclohepta-1,4,6-triene-1-carboxylic acid is sourced from PubChem (CID 143839201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).