1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid

C15H16INO2 — CID 114605600

IUPAC1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid
SMILESCC(C)(C)c1ccccc1-n1cc(I)cc1C(=O)O
InChIInChI=1S/C15H16INO2/c1-15(2,3)11-6-4-5-7-12(11)17-9-10(16)8-13(17)14(18)19/h4-9H,1-3H3,(H,18,19)
InChIKeyJRWHPMWZHXRFJZ-UHFFFAOYSA-N
MW369.20 g/mol
LogP4.08
Rot. Bonds2

About 1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid

1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid (PubChem CID 114605600) has the molecular formula C15H16INO2 and a molecular weight of 369.20 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid
PubChem CID114605600
Molecular FormulaC15H16INO2
Molecular Weight369.20 g/mol
Exact Mass369.02
IUPAC Name1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid
SMILESCC(C)(C)c1ccccc1-n1cc(I)cc1C(=O)O
InChIInChI=1S/C15H16INO2/c1-15(2,3)11-6-4-5-7-12(11)17-9-10(16)8-13(17)14(18)19/h4-9H,1-3H3,(H,18,19)
InChIKeyJRWHPMWZHXRFJZ-UHFFFAOYSA-N
XLogP4.08
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid?
The IUPAC name of 1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid (CID 114605600) is 1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid?
The canonical SMILES for 1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid is CC(C)(C)c1ccccc1-n1cc(I)cc1C(=O)O.
What is the InChIKey of 1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid?
The InChIKey is JRWHPMWZHXRFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO2/c1-15(2,3)11-6-4-5-7-12(11)17-9-10(16)8-13(17)14(18)19/h4-9H,1-3H3,(H,18,19).
What are the key properties of 1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid?
1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid has a molecular weight of 369.20 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid is sourced from PubChem (CID 114605600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).