4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid

C9H8IN3O3 — CID 114604834

IUPAC4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid
SMILESCc1noc(Cn2cc(I)cc2C(=O)O)n1
InChIInChI=1S/C9H8IN3O3/c1-5-11-8(16-12-5)4-13-3-6(10)2-7(13)9(14)15/h2-3H,4H2,1H3,(H,14,15)
InChIKeyIKDLPEMRFOHABY-UHFFFAOYSA-N
MW333.09 g/mol
LogP1.53
Rot. Bonds3

About 4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid

4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 114604834) has the molecular formula C9H8IN3O3 and a molecular weight of 333.09 g/mol. Its IUPAC name is 4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID114604834
Molecular FormulaC9H8IN3O3
Molecular Weight333.09 g/mol
Exact Mass332.96
IUPAC Name4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid
SMILESCc1noc(Cn2cc(I)cc2C(=O)O)n1
InChIInChI=1S/C9H8IN3O3/c1-5-11-8(16-12-5)4-13-3-6(10)2-7(13)9(14)15/h2-3H,4H2,1H3,(H,14,15)
InChIKeyIKDLPEMRFOHABY-UHFFFAOYSA-N
XLogP1.53
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.09
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid
CID 114604838
4-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-amine
CID 106567821
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 113332237
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345741
4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid
CID 114606745
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylic acid
CID 43414257
1-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-2-yl]ethanol
CID 79106524
3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-2-one
CID 115659257
2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573917
3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxylic acid
CID 107072051
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylimidazol-2-one
CID 116624641
5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 103118767

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid (CID 114604834) is 4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid is Cc1noc(Cn2cc(I)cc2C(=O)O)n1.
What is the InChIKey of 4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is IKDLPEMRFOHABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3O3/c1-5-11-8(16-12-5)4-13-3-6(10)2-7(13)9(14)15/h2-3H,4H2,1H3,(H,14,15).
What are the key properties of 4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid?
4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 333.09 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).