ethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate

C12H14IN3O2 — CID 66080797

IUPACethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate
SMILESCCOC(=O)C(C)n1c(N)nc2cc(I)ccc21
InChIInChI=1S/C12H14IN3O2/c1-3-18-11(17)7(2)16-10-5-4-8(13)6-9(10)15-12(16)14/h4-7H,3H2,1-2H3,(H2,14,15)
InChIKeyPLQGNZZVYYRJKY-UHFFFAOYSA-N
MW359.17 g/mol
LogP2.35
Rot. Bonds3

About ethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate

ethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate (PubChem CID 66080797) has the molecular formula C12H14IN3O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate
PubChem CID66080797
Molecular FormulaC12H14IN3O2
Molecular Weight359.17 g/mol
Exact Mass359.01
IUPAC Nameethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate
SMILESCCOC(=O)C(C)n1c(N)nc2cc(I)ccc21
InChIInChI=1S/C12H14IN3O2/c1-3-18-11(17)7(2)16-10-5-4-8(13)6-9(10)15-12(16)14/h4-7H,3H2,1-2H3,(H2,14,15)
InChIKeyPLQGNZZVYYRJKY-UHFFFAOYSA-N
XLogP2.35
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate?
The IUPAC name of ethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate (CID 66080797) is ethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate?
The canonical SMILES for ethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate is CCOC(=O)C(C)n1c(N)nc2cc(I)ccc21.
What is the InChIKey of ethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate?
The InChIKey is PLQGNZZVYYRJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O2/c1-3-18-11(17)7(2)16-10-5-4-8(13)6-9(10)15-12(16)14/h4-7H,3H2,1-2H3,(H2,14,15).
What are the key properties of ethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate?
ethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate has a molecular weight of 359.17 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate is sourced from PubChem (CID 66080797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).