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

C10H13NO3 — CID 82400593

IUPAC4-formyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c(C(C)C)c1C=O
InChIInChI=1S/C10H13NO3/c1-5(2)8-7(4-12)6(3)9(11-8)10(13)14/h4-5,11H,1-3H3,(H,13,14)
InChIKeyJRPPJVXQOSXLIA-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.96
Rot. Bonds3

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

4-formyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 82400593) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-formyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-formyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID82400593
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name4-formyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c(C(C)C)c1C=O
InChIInChI=1S/C10H13NO3/c1-5(2)8-7(4-12)6(3)9(11-8)10(13)14/h4-5,11H,1-3H3,(H,13,14)
InChIKeyJRPPJVXQOSXLIA-UHFFFAOYSA-N
XLogP1.96
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-formyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 82400593) is 4-formyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-formyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-formyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c(C(C)C)c1C=O.
What is the InChIKey of 4-formyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is JRPPJVXQOSXLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-5(2)8-7(4-12)6(3)9(11-8)10(13)14/h4-5,11H,1-3H3,(H,13,14).
What are the key properties of 4-formyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylic acid?
4-formyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 82400593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).