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

C12H17NO2 — CID 106179765

IUPAC2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid
SMILESCC(C)=CCn1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C12H17NO2/c1-8(2)5-6-13-9(3)7-11(10(13)4)12(14)15/h5,7H,6H2,1-4H3,(H,14,15)
InChIKeyLRXUYTGOQZPWDG-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.77
Rot. Bonds3

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

2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid (PubChem CID 106179765) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid
PubChem CID106179765
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid
SMILESCC(C)=CCn1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C12H17NO2/c1-8(2)5-6-13-9(3)7-11(10(13)4)12(14)15/h5,7H,6H2,1-4H3,(H,14,15)
InChIKeyLRXUYTGOQZPWDG-UHFFFAOYSA-N
XLogP2.77
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.77
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

2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one
CID 106188032
2,5-dimethyl-1-octylpyrrole-3-carboxylic acid
CID 115566466
2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid
CID 83142960
1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 29037309
1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 16782672
1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 16782594
1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555
1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 118871370
2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid
CID 43421967
1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 114940692
2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid
CID 82950457
1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 55053723

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid (CID 106179765) is 2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid is CC(C)=CCn1c(C)cc(C(=O)O)c1C.
What is the InChIKey of 2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid?
The InChIKey is LRXUYTGOQZPWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8(2)5-6-13-9(3)7-11(10(13)4)12(14)15/h5,7H,6H2,1-4H3,(H,14,15).
What are the key properties of 2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid?
2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid has a molecular weight of 207.27 g/mol, XLogP of 2.77, 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-methylbut-2-enyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 106179765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).