cycloheptyl 2-amino-5-iodobenzoate

C14H18INO2 — CID 63541722

IUPACcycloheptyl 2-amino-5-iodobenzoate
SMILESNc1ccc(I)cc1C(=O)OC1CCCCCC1
InChIInChI=1S/C14H18INO2/c15-10-7-8-13(16)12(9-10)14(17)18-11-5-3-1-2-4-6-11/h7-9,11H,1-6,16H2
InChIKeyJQFAYASABJPYKO-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.75
Rot. Bonds2

About cycloheptyl 2-amino-5-iodobenzoate

cycloheptyl 2-amino-5-iodobenzoate (PubChem CID 63541722) has the molecular formula C14H18INO2 and a molecular weight of 359.21 g/mol. Its IUPAC name is cycloheptyl 2-amino-5-iodobenzoate.

Molecular Properties

Compound Namecycloheptyl 2-amino-5-iodobenzoate
PubChem CID63541722
Molecular FormulaC14H18INO2
Molecular Weight359.21 g/mol
Exact Mass359.04
IUPAC Namecycloheptyl 2-amino-5-iodobenzoate
SMILESNc1ccc(I)cc1C(=O)OC1CCCCCC1
InChIInChI=1S/C14H18INO2/c15-10-7-8-13(16)12(9-10)14(17)18-11-5-3-1-2-4-6-11/h7-9,11H,1-6,16H2
InChIKeyJQFAYASABJPYKO-UHFFFAOYSA-N
XLogP3.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cycloheptyl 2-amino-5-iodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxan-4-yl 2-amino-5-iodobenzoate
CID 63111543
cyclopentyl 2-amino-5-fluorobenzoate
CID 61278608
cyclohexyl 2-aminobenzoate
CID 24510
(3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate
CID 63541067
cyclopentyl 2-aminobenzoate;hydrochloride
CID 138987389
cycloheptyl 2-amino-4,5-dimethoxybenzoate
CID 61301747
cyclopropylmethyl 2-amino-5-iodobenzoate
CID 63111531
cycloheptyl 3-amino-2-hydroxybenzoate
CID 113386635
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
cyclobutyl 2-amino-4,5-difluorobenzoate
CID 55125527
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
dicyclohexyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 14121494

Frequently Asked Questions

What is the IUPAC name of cycloheptyl 2-amino-5-iodobenzoate?
The IUPAC name of cycloheptyl 2-amino-5-iodobenzoate (CID 63541722) is cycloheptyl 2-amino-5-iodobenzoate.
What is the SMILES notation for cycloheptyl 2-amino-5-iodobenzoate?
The canonical SMILES for cycloheptyl 2-amino-5-iodobenzoate is Nc1ccc(I)cc1C(=O)OC1CCCCCC1.
What is the InChIKey of cycloheptyl 2-amino-5-iodobenzoate?
The InChIKey is JQFAYASABJPYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO2/c15-10-7-8-13(16)12(9-10)14(17)18-11-5-3-1-2-4-6-11/h7-9,11H,1-6,16H2.
What are the key properties of cycloheptyl 2-amino-5-iodobenzoate?
cycloheptyl 2-amino-5-iodobenzoate has a molecular weight of 359.21 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 2-amino-5-iodobenzoate is sourced from PubChem (CID 63541722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).