4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid

C13H18INO2 — CID 114605948

IUPAC4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid
SMILESCC1(C)C(Cn2cc(I)cc2C(=O)O)C1(C)C
InChIInChI=1S/C13H18INO2/c1-12(2)10(13(12,3)4)7-15-6-8(14)5-9(15)11(16)17/h5-6,10H,7H2,1-4H3,(H,16,17)
InChIKeyNJHAQGNUJZGELT-UHFFFAOYSA-N
MW347.20 g/mol
LogP3.47
Rot. Bonds3

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

4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 114605948) has the molecular formula C13H18INO2 and a molecular weight of 347.20 g/mol. Its IUPAC name is 4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid
PubChem CID114605948
Molecular FormulaC13H18INO2
Molecular Weight347.20 g/mol
Exact Mass347.04
IUPAC Name4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid
SMILESCC1(C)C(Cn2cc(I)cc2C(=O)O)C1(C)C
InChIInChI=1S/C13H18INO2/c1-12(2)10(13(12,3)4)7-15-6-8(14)5-9(15)11(16)17/h5-6,10H,7H2,1-4H3,(H,16,17)
InChIKeyNJHAQGNUJZGELT-UHFFFAOYSA-N
XLogP3.47
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 53.47
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 4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid (CID 114605948) is 4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid is CC1(C)C(Cn2cc(I)cc2C(=O)O)C1(C)C.
What is the InChIKey of 4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is NJHAQGNUJZGELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO2/c1-12(2)10(13(12,3)4)7-15-6-8(14)5-9(15)11(16)17/h5-6,10H,7H2,1-4H3,(H,16,17).
What are the key properties of 4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid?
4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 347.20 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).