2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid

C8H9NO3 — CID 143553249

IUPAC2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid
SMILESCc1cc(CC(=O)O)[nH]c1C=O
InChIInChI=1S/C8H9NO3/c1-5-2-6(3-8(11)12)9-7(5)4-10/h2,4,9H,3H2,1H3,(H,11,12)
InChIKeyTVEQAPRFCVNXJR-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.76
Rot. Bonds3

About 2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid

2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid (PubChem CID 143553249) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid
PubChem CID143553249
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid
SMILESCc1cc(CC(=O)O)[nH]c1C=O
InChIInChI=1S/C8H9NO3/c1-5-2-6(3-8(11)12)9-7(5)4-10/h2,4,9H,3H2,1H3,(H,11,12)
InChIKeyTVEQAPRFCVNXJR-UHFFFAOYSA-N
XLogP0.76
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-2-oxopropanoic acid
CID 155095867
2-(5-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)acetic acid
CID 83877909
2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274
2-(5-formyl-1H-indol-2-yl)acetic acid
CID 22999140
2-(4-formyl-1H-pyrrol-2-yl)acetic acid
CID 82417005
2-(4-sulfanyl-1H-indol-2-yl)acetic acid
CID 70452215
2-(6-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetic acid
CID 82244994
2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid
CID 117357836
2-(2,5-dimethyl-1H-pyrrol-3-yl)acetic acid
CID 82490406
2-(2-methyl-1H-imidazol-5-yl)acetic acid;hydrochloride
CID 67010725
2-(3,4-diamino-5-methylphenyl)acetic acid
CID 171013665
2-[7,10-bis(carboxymethyl)-3,6,11-trimethyltriphenylen-2-yl]acetic acid
CID 134370983

Frequently Asked Questions

What is the IUPAC name of 2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid?
The IUPAC name of 2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid (CID 143553249) is 2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid.
What is the SMILES notation for 2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid?
The canonical SMILES for 2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid is Cc1cc(CC(=O)O)[nH]c1C=O.
What is the InChIKey of 2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid?
The InChIKey is TVEQAPRFCVNXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-5-2-6(3-8(11)12)9-7(5)4-10/h2,4,9H,3H2,1H3,(H,11,12).
What are the key properties of 2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid?
2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid has a molecular weight of 167.16 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid is sourced from PubChem (CID 143553249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).