2-methyl-1-pentylpyrrole-3-carboxylic acid

C11H17NO2 — CID 84618035

IUPAC2-methyl-1-pentylpyrrole-3-carboxylic acid
SMILESCCCCCn1ccc(C(=O)O)c1C
InChIInChI=1S/C11H17NO2/c1-3-4-5-7-12-8-6-10(9(12)2)11(13)14/h6,8H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyRWUJKIQLGASJIY-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.68
Rot. Bonds5

About 2-methyl-1-pentylpyrrole-3-carboxylic acid

2-methyl-1-pentylpyrrole-3-carboxylic acid (PubChem CID 84618035) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-methyl-1-pentylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-pentylpyrrole-3-carboxylic acid
PubChem CID84618035
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-methyl-1-pentylpyrrole-3-carboxylic acid
SMILESCCCCCn1ccc(C(=O)O)c1C
InChIInChI=1S/C11H17NO2/c1-3-4-5-7-12-8-6-10(9(12)2)11(13)14/h6,8H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyRWUJKIQLGASJIY-UHFFFAOYSA-N
XLogP2.68
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-pentylpyrrole-3-carboxylic acid
CID 84618050
1-decyl-3-hydroxy-2-methylpyridin-4-one
CID 14956309
1-butyl-4,7-dimethylindole-5-carboxylic acid
CID 83946924
3-ethyl-1-hexyl-2-methylpyrrole;pyridine
CID 174900706
tris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron
CID 10531560
1-decylpyrrole-2-carboxylic acid
CID 79103270
1-hexyl-2-oxopyridine-4-carboxylic acid
CID 82901807
1-hexyl-2-methyl-3-nitropyrrole
CID 15270101
3-hydroxy-1-[8-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)octyl]-2-methylpyridin-4-one
CID 19821577
2,5-dimethyl-1-octylpyrrole-3-carboxylic acid
CID 115566466
decane;phthalic acid
CID 158763790
1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid
CID 84756015

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pentylpyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-1-pentylpyrrole-3-carboxylic acid (CID 84618035) is 2-methyl-1-pentylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-pentylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-pentylpyrrole-3-carboxylic acid is CCCCCn1ccc(C(=O)O)c1C.
What is the InChIKey of 2-methyl-1-pentylpyrrole-3-carboxylic acid?
The InChIKey is RWUJKIQLGASJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-4-5-7-12-8-6-10(9(12)2)11(13)14/h6,8H,3-5,7H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-1-pentylpyrrole-3-carboxylic acid?
2-methyl-1-pentylpyrrole-3-carboxylic acid has a molecular weight of 195.26 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pentylpyrrole-3-carboxylic acid is sourced from PubChem (CID 84618035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).