2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid

C16H19NO2 — CID 16769658

IUPAC2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1cccc(C(C)C)c1
InChIInChI=1S/C16H19NO2/c1-10(2)13-6-5-7-14(9-13)17-11(3)8-15(12(17)4)16(18)19/h5-10H,1-4H3,(H,18,19)
InChIKeyTVQFJCJJCMXIQL-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.92
Rot. Bonds3

About 2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid

2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid (PubChem CID 16769658) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid
PubChem CID16769658
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1cccc(C(C)C)c1
InChIInChI=1S/C16H19NO2/c1-10(2)13-6-5-7-14(9-13)17-11(3)8-15(12(17)4)16(18)19/h5-10H,1-4H3,(H,18,19)
InChIKeyTVQFJCJJCMXIQL-UHFFFAOYSA-N
XLogP3.92
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid (CID 16769658) is 2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1cccc(C(C)C)c1.
What is the InChIKey of 2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid?
The InChIKey is TVQFJCJJCMXIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-10(2)13-6-5-7-14(9-13)17-11(3)8-15(12(17)4)16(18)19/h5-10H,1-4H3,(H,18,19).
What are the key properties of 2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid?
2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 16769658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).