oxan-4-yl 2-amino-5-iodobenzoate

C12H14INO3 — CID 63111543

IUPACoxan-4-yl 2-amino-5-iodobenzoate
SMILESNc1ccc(I)cc1C(=O)OC1CCOCC1
InChIInChI=1S/C12H14INO3/c13-8-1-2-11(14)10(7-8)12(15)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6,14H2
InChIKeyGKPFJQXGTSJUKN-UHFFFAOYSA-N
MW347.15 g/mol
LogP2.21
Rot. Bonds2

About oxan-4-yl 2-amino-5-iodobenzoate

oxan-4-yl 2-amino-5-iodobenzoate (PubChem CID 63111543) has the molecular formula C12H14INO3 and a molecular weight of 347.15 g/mol. Its IUPAC name is oxan-4-yl 2-amino-5-iodobenzoate.

Molecular Properties

Compound Nameoxan-4-yl 2-amino-5-iodobenzoate
PubChem CID63111543
Molecular FormulaC12H14INO3
Molecular Weight347.15 g/mol
Exact Mass347.00
IUPAC Nameoxan-4-yl 2-amino-5-iodobenzoate
SMILESNc1ccc(I)cc1C(=O)OC1CCOCC1
InChIInChI=1S/C12H14INO3/c13-8-1-2-11(14)10(7-8)12(15)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6,14H2
InChIKeyGKPFJQXGTSJUKN-UHFFFAOYSA-N
XLogP2.21
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cycloheptyl 2-amino-5-iodobenzoate
CID 63541722
oxan-4-yl 2-amino-4-bromobenzoate
CID 61287154
oxan-4-yl 2,4-diaminobenzoate
CID 61308285
(3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate
CID 63541067
5-iodo-2-(oxan-4-yloxy)benzoic acid
CID 82995110
cyclopropylmethyl 2-amino-5-iodobenzoate
CID 63111531
oxan-4-yl 3-amino-2-chlorobenzoate
CID 112580257
cyclopentyl 2-amino-5-fluorobenzoate
CID 61278608
oxan-4-yl 2-bromo-5-sulfamoylbenzoate
CID 65382092
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
5-iodo-2-(oxan-4-yloxy)aniline
CID 58221541
oxolan-3-yl 2-amino-4-chlorobenzoate
CID 63557456

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2-amino-5-iodobenzoate?
The IUPAC name of oxan-4-yl 2-amino-5-iodobenzoate (CID 63111543) is oxan-4-yl 2-amino-5-iodobenzoate.
What is the SMILES notation for oxan-4-yl 2-amino-5-iodobenzoate?
The canonical SMILES for oxan-4-yl 2-amino-5-iodobenzoate is Nc1ccc(I)cc1C(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 2-amino-5-iodobenzoate?
The InChIKey is GKPFJQXGTSJUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO3/c13-8-1-2-11(14)10(7-8)12(15)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6,14H2.
What are the key properties of oxan-4-yl 2-amino-5-iodobenzoate?
oxan-4-yl 2-amino-5-iodobenzoate has a molecular weight of 347.15 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 2-amino-5-iodobenzoate is sourced from PubChem (CID 63111543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).