ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate

C12H14IN3O2 — CID 66080213

IUPACethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate
SMILESCCOC(=O)CCn1c(N)nc2cc(I)ccc21
InChIInChI=1S/C12H14IN3O2/c1-2-18-11(17)5-6-16-10-4-3-8(13)7-9(10)15-12(16)14/h3-4,7H,2,5-6H2,1H3,(H2,14,15)
InChIKeyNYTMZTXCMAABFO-UHFFFAOYSA-N
MW359.17 g/mol
LogP2.18
Rot. Bonds4

About ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate

ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate (PubChem CID 66080213) has the molecular formula C12H14IN3O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate
PubChem CID66080213
Molecular FormulaC12H14IN3O2
Molecular Weight359.17 g/mol
Exact Mass359.01
IUPAC Nameethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate
SMILESCCOC(=O)CCn1c(N)nc2cc(I)ccc21
InChIInChI=1S/C12H14IN3O2/c1-2-18-11(17)5-6-16-10-4-3-8(13)7-9(10)15-12(16)14/h3-4,7H,2,5-6H2,1H3,(H2,14,15)
InChIKeyNYTMZTXCMAABFO-UHFFFAOYSA-N
XLogP2.18
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 52.18
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 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate (CID 66080213) is ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate is CCOC(=O)CCn1c(N)nc2cc(I)ccc21.
What is the InChIKey of ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate?
The InChIKey is NYTMZTXCMAABFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O2/c1-2-18-11(17)5-6-16-10-4-3-8(13)7-9(10)15-12(16)14/h3-4,7H,2,5-6H2,1H3,(H2,14,15).
What are the key properties of ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate?
ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate has a molecular weight of 359.17 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate is sourced from PubChem (CID 66080213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).