2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid

C15H17NO2 — CID 82362543

IUPAC2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)ccn1-c1ccccc1C(C)C
InChIInChI=1S/C15H17NO2/c1-10(2)12-6-4-5-7-14(12)16-9-8-13(11(16)3)15(17)18/h4-10H,1-3H3,(H,17,18)
InChIKeyWWHOHKTTWGNCIN-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.61
Rot. Bonds3

About 2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid

2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid (PubChem CID 82362543) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid
PubChem CID82362543
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)ccn1-c1ccccc1C(C)C
InChIInChI=1S/C15H17NO2/c1-10(2)12-6-4-5-7-14(12)16-9-8-13(11(16)3)15(17)18/h4-10H,1-3H3,(H,17,18)
InChIKeyWWHOHKTTWGNCIN-UHFFFAOYSA-N
XLogP3.61
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-1-(2-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 82085458
3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 82089552
5-ethyl-1-(2-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 82361158
2-[5-methyl-1-(2-propan-2-ylphenyl)pyrazol-4-yl]acetic acid
CID 82528610
(2R)-2-phenyl-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide
CID 41434250
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid
CID 82362513
1,2-bis(2-propan-2-ylphenyl)ethane-1,2-dione
CID 67945637
2-[[4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065120
1,2,5-trimethyl-N-(2-propan-2-ylphenyl)pyrrole-3-carboxamide
CID 125145147
4,5-dimethyl-1,3-bis(2-propan-2-ylphenyl)imidazol-1-ium
CID 101366035
1-(2-propan-2-ylphenyl)pyrrolidine
CID 10607693
1-methyl-5-(2-propan-2-ylphenyl)pyrrole-2-carboxylic acid
CID 43671705

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid (CID 82362543) is 2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid is Cc1c(C(=O)O)ccn1-c1ccccc1C(C)C.
What is the InChIKey of 2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid?
The InChIKey is WWHOHKTTWGNCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10(2)12-6-4-5-7-14(12)16-9-8-13(11(16)3)15(17)18/h4-10H,1-3H3,(H,17,18).
What are the key properties of 2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid?
2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid has a molecular weight of 243.31 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 82362543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).