3-(1H-imidazol-5-yl)propyl 3-iodobenzoate

C13H13IN2O2 — CID 10641962

IUPAC3-(1H-imidazol-5-yl)propyl 3-iodobenzoate
SMILESO=C(OCCCc1cnc[nH]1)c1cccc(I)c1
InChIInChI=1S/C13H13IN2O2/c14-11-4-1-3-10(7-11)13(17)18-6-2-5-12-8-15-9-16-12/h1,3-4,7-9H,2,5-6H2,(H,15,16)
InChIKeyDJJALMUYLBLGGW-UHFFFAOYSA-N
MW356.16 g/mol
LogP2.80
Rot. Bonds5

About 3-(1H-imidazol-5-yl)propyl 3-iodobenzoate

3-(1H-imidazol-5-yl)propyl 3-iodobenzoate (PubChem CID 10641962) has the molecular formula C13H13IN2O2 and a molecular weight of 356.16 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl 3-iodobenzoate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl 3-iodobenzoate
PubChem CID10641962
Molecular FormulaC13H13IN2O2
Molecular Weight356.16 g/mol
Exact Mass356.00
IUPAC Name3-(1H-imidazol-5-yl)propyl 3-iodobenzoate
SMILESO=C(OCCCc1cnc[nH]1)c1cccc(I)c1
InChIInChI=1S/C13H13IN2O2/c14-11-4-1-3-10(7-11)13(17)18-6-2-5-12-8-15-9-16-12/h1,3-4,7-9H,2,5-6H2,(H,15,16)
InChIKeyDJJALMUYLBLGGW-UHFFFAOYSA-N
XLogP2.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl 3-iodobenzoate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl 3-iodobenzoate (CID 10641962) is 3-(1H-imidazol-5-yl)propyl 3-iodobenzoate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl 3-iodobenzoate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl 3-iodobenzoate is O=C(OCCCc1cnc[nH]1)c1cccc(I)c1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl 3-iodobenzoate?
The InChIKey is DJJALMUYLBLGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O2/c14-11-4-1-3-10(7-11)13(17)18-6-2-5-12-8-15-9-16-12/h1,3-4,7-9H,2,5-6H2,(H,15,16).
What are the key properties of 3-(1H-imidazol-5-yl)propyl 3-iodobenzoate?
3-(1H-imidazol-5-yl)propyl 3-iodobenzoate has a molecular weight of 356.16 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl 3-iodobenzoate is sourced from PubChem (CID 10641962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).