1-[1-[(2-iodophenyl)methyl]pyrrol-2-yl]ethenolate

C13H11INO- — CID 132849173

IUPAC1-[1-[(2-iodophenyl)methyl]pyrrol-2-yl]ethenolate
SMILESC=C([O-])c1cccn1Cc1ccccc1I
InChIInChI=1S/C13H12INO/c1-10(16)13-7-4-8-15(13)9-11-5-2-3-6-12(11)14/h2-8,16H,1,9H2/p-1
InChIKeyCMCYHDWDXJRGIA-UHFFFAOYSA-M
MW324.14 g/mol
LogP2.47
Rot. Bonds3

About 1-[1-[(2-iodophenyl)methyl]pyrrol-2-yl]ethenolate

1-[1-[(2-iodophenyl)methyl]pyrrol-2-yl]ethenolate (PubChem CID 132849173) has the molecular formula C13H11INO- and a molecular weight of 324.14 g/mol. Its IUPAC name is 1-[1-[(2-iodophenyl)methyl]pyrrol-2-yl]ethenolate.

Molecular Properties

Compound Name1-[1-[(2-iodophenyl)methyl]pyrrol-2-yl]ethenolate
PubChem CID132849173
Molecular FormulaC13H11INO-
Molecular Weight324.14 g/mol
Exact Mass323.99
IUPAC Name1-[1-[(2-iodophenyl)methyl]pyrrol-2-yl]ethenolate
SMILESC=C([O-])c1cccn1Cc1ccccc1I
InChIInChI=1S/C13H12INO/c1-10(16)13-7-4-8-15(13)9-11-5-2-3-6-12(11)14/h2-8,16H,1,9H2/p-1
InChIKeyCMCYHDWDXJRGIA-UHFFFAOYSA-M
XLogP2.47
TPSA27.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-iodophenyl)methyl]pyrrol-2-yl]ethenolate?
The IUPAC name of 1-[1-[(2-iodophenyl)methyl]pyrrol-2-yl]ethenolate (CID 132849173) is 1-[1-[(2-iodophenyl)methyl]pyrrol-2-yl]ethenolate.
What is the SMILES notation for 1-[1-[(2-iodophenyl)methyl]pyrrol-2-yl]ethenolate?
The canonical SMILES for 1-[1-[(2-iodophenyl)methyl]pyrrol-2-yl]ethenolate is C=C([O-])c1cccn1Cc1ccccc1I.
What is the InChIKey of 1-[1-[(2-iodophenyl)methyl]pyrrol-2-yl]ethenolate?
The InChIKey is CMCYHDWDXJRGIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12INO/c1-10(16)13-7-4-8-15(13)9-11-5-2-3-6-12(11)14/h2-8,16H,1,9H2/p-1.
What are the key properties of 1-[1-[(2-iodophenyl)methyl]pyrrol-2-yl]ethenolate?
1-[1-[(2-iodophenyl)methyl]pyrrol-2-yl]ethenolate has a molecular weight of 324.14 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-iodophenyl)methyl]pyrrol-2-yl]ethenolate is sourced from PubChem (CID 132849173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).