3-(1H-imidazol-5-yl)propyl 4-amino-3,5-diiodobenzoate

C13H13I2N3O2 — CID 10720096

IUPAC3-(1H-imidazol-5-yl)propyl 4-amino-3,5-diiodobenzoate
SMILESNc1c(I)cc(C(=O)OCCCc2cnc[nH]2)cc1I
InChIInChI=1S/C13H13I2N3O2/c14-10-4-8(5-11(15)12(10)16)13(19)20-3-1-2-9-6-17-7-18-9/h4-7H,1-3,16H2,(H,17,18)
InChIKeyUNHCHXIPAZYWRZ-UHFFFAOYSA-N
MW497.07 g/mol
LogP2.99
Rot. Bonds5

About 3-(1H-imidazol-5-yl)propyl 4-amino-3,5-diiodobenzoate

3-(1H-imidazol-5-yl)propyl 4-amino-3,5-diiodobenzoate (PubChem CID 10720096) has the molecular formula C13H13I2N3O2 and a molecular weight of 497.07 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl 4-amino-3,5-diiodobenzoate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl 4-amino-3,5-diiodobenzoate
PubChem CID10720096
Molecular FormulaC13H13I2N3O2
Molecular Weight497.07 g/mol
Exact Mass496.91
IUPAC Name3-(1H-imidazol-5-yl)propyl 4-amino-3,5-diiodobenzoate
SMILESNc1c(I)cc(C(=O)OCCCc2cnc[nH]2)cc1I
InChIInChI=1S/C13H13I2N3O2/c14-10-4-8(5-11(15)12(10)16)13(19)20-3-1-2-9-6-17-7-18-9/h4-7H,1-3,16H2,(H,17,18)
InChIKeyUNHCHXIPAZYWRZ-UHFFFAOYSA-N
XLogP2.99
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.07
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-amino-3,5-diiodobenzoate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl 4-amino-3,5-diiodobenzoate (CID 10720096) is 3-(1H-imidazol-5-yl)propyl 4-amino-3,5-diiodobenzoate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl 4-amino-3,5-diiodobenzoate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl 4-amino-3,5-diiodobenzoate is Nc1c(I)cc(C(=O)OCCCc2cnc[nH]2)cc1I.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl 4-amino-3,5-diiodobenzoate?
The InChIKey is UNHCHXIPAZYWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13I2N3O2/c14-10-4-8(5-11(15)12(10)16)13(19)20-3-1-2-9-6-17-7-18-9/h4-7H,1-3,16H2,(H,17,18).
What are the key properties of 3-(1H-imidazol-5-yl)propyl 4-amino-3,5-diiodobenzoate?
3-(1H-imidazol-5-yl)propyl 4-amino-3,5-diiodobenzoate has a molecular weight of 497.07 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl 4-amino-3,5-diiodobenzoate is sourced from PubChem (CID 10720096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).