1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid

C10H15IN2O2 — CID 114605102

IUPAC1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid
SMILESCCN(C)CCn1cc(I)cc1C(=O)O
InChIInChI=1S/C10H15IN2O2/c1-3-12(2)4-5-13-7-8(11)6-9(13)10(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyOYQXKYAFZLOQAD-UHFFFAOYSA-N
MW322.15 g/mol
LogP1.74
Rot. Bonds5

About 1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid

1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid (PubChem CID 114605102) has the molecular formula C10H15IN2O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid
PubChem CID114605102
Molecular FormulaC10H15IN2O2
Molecular Weight322.15 g/mol
Exact Mass322.02
IUPAC Name1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid
SMILESCCN(C)CCn1cc(I)cc1C(=O)O
InChIInChI=1S/C10H15IN2O2/c1-3-12(2)4-5-13-7-8(11)6-9(13)10(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyOYQXKYAFZLOQAD-UHFFFAOYSA-N
XLogP1.74
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid (CID 114605102) is 1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid is CCN(C)CCn1cc(I)cc1C(=O)O.
What is the InChIKey of 1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid?
The InChIKey is OYQXKYAFZLOQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O2/c1-3-12(2)4-5-13-7-8(11)6-9(13)10(14)15/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid?
1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid has a molecular weight of 322.15 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid is sourced from PubChem (CID 114605102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).