5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid

C7H7NO3 — CID 15694078

IUPAC5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(C=O)[nH]c1C(=O)O
InChIInChI=1S/C7H7NO3/c1-4-2-5(3-9)8-6(4)7(10)11/h2-3,8H,1H3,(H,10,11)
InChIKeyHAECHZMQFYEKKN-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.83
Rot. Bonds2

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

5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 15694078) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID15694078
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(C=O)[nH]c1C(=O)O
InChIInChI=1S/C7H7NO3/c1-4-2-5(3-9)8-6(4)7(10)11/h2-3,8H,1H3,(H,10,11)
InChIKeyHAECHZMQFYEKKN-UHFFFAOYSA-N
XLogP0.83
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.83
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 5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid (CID 15694078) is 5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid is Cc1cc(C=O)[nH]c1C(=O)O.
What is the InChIKey of 5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is HAECHZMQFYEKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c1-4-2-5(3-9)8-6(4)7(10)11/h2-3,8H,1H3,(H,10,11).
What are the key properties of 5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid?
5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 153.14 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 15694078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).