3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid

C11H15NO2 — CID 84616638

IUPAC3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid
SMILESC=C(C)Cn1c(C)cc(C)c1C(=O)O
InChIInChI=1S/C11H15NO2/c1-7(2)6-12-9(4)5-8(3)10(12)11(13)14/h5H,1,6H2,2-4H3,(H,13,14)
InChIKeyYABPQBFLANOTBW-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.38
Rot. Bonds3

About 3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid

3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid (PubChem CID 84616638) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid
PubChem CID84616638
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid
SMILESC=C(C)Cn1c(C)cc(C)c1C(=O)O
InChIInChI=1S/C11H15NO2/c1-7(2)6-12-9(4)5-8(3)10(12)11(13)14/h5H,1,6H2,2-4H3,(H,13,14)
InChIKeyYABPQBFLANOTBW-UHFFFAOYSA-N
XLogP2.38
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid
CID 84616653
2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid
CID 114619096
3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid
CID 84616645
1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid
CID 84616609
6-methyl-1-(2-methylprop-2-enyl)-2-oxopyridine-3-carboxylic acid
CID 62876183
methyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate
CID 112710159
5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid
CID 82280773
methyl 1-(2-hydroxyethyl)-3,5-dimethylpyrrole-2-carboxylate
CID 112709807
1-(1,3,5-trimethylpyrrol-2-yl)butane-1,3-dione
CID 121221933
3-methyl-1-(2-methylprop-2-enyl)pyridin-4-one
CID 130577019
1-(carboxymethyl)-2,7-dimethylindole-5-carboxylic acid
CID 83948184
4,6-dimethyl-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid
CID 62874526

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid (CID 84616638) is 3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid is C=C(C)Cn1c(C)cc(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid?
The InChIKey is YABPQBFLANOTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-7(2)6-12-9(4)5-8(3)10(12)11(13)14/h5H,1,6H2,2-4H3,(H,13,14).
What are the key properties of 3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid?
3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid has a molecular weight of 193.25 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-methylprop-2-enyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 84616638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).