5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid

C9H11NO3 — CID 82408608

IUPAC5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c[nH]c1C=O
InChIInChI=1S/C9H11NO3/c1-5(2)8-6(9(12)13)3-10-7(8)4-11/h3-5,10H,1-2H3,(H,12,13)
InChIKeyGFGOMWJRAYNEKR-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.65
Rot. Bonds3

About 5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid

5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid (PubChem CID 82408608) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid
PubChem CID82408608
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c[nH]c1C=O
InChIInChI=1S/C9H11NO3/c1-5(2)8-6(9(12)13)3-10-7(8)4-11/h3-5,10H,1-2H3,(H,12,13)
InChIKeyGFGOMWJRAYNEKR-UHFFFAOYSA-N
XLogP1.65
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trihydroxy-2-propan-2-ylbenzoic acid
CID 23221421
acetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde
CID 142153263
2-formyl-4-propan-2-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
CID 87678741
6-formyl-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 175831987
3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid
CID 83948065
5-fluoro-4-propan-2-ylpyridine-3-carboxylic acid
CID 84658926
1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
CID 87759700
4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid
CID 57357248
4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 67231761
3-hydroxy-2-propan-2-ylbenzaldehyde
CID 22259582
2-formyl-5-(2-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-3-carboxylic acid
CID 87678187
5-oxo-3-propan-2-yl-1H-imidazo[1,2-a]pyrimidine-6-carboxylic acid
CID 83889868

Frequently Asked Questions

What is the IUPAC name of 5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid (CID 82408608) is 5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid is CC(C)c1c(C(=O)O)c[nH]c1C=O.
What is the InChIKey of 5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid?
The InChIKey is GFGOMWJRAYNEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-5(2)8-6(9(12)13)3-10-7(8)4-11/h3-5,10H,1-2H3,(H,12,13).
What are the key properties of 5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid?
5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82408608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).