methyl 5-amino-2-iodooxybenzoate

C8H8INO3 — CID 170212136

IUPACmethyl 5-amino-2-iodooxybenzoate
SMILESCOC(=O)c1cc(N)ccc1OI
InChIInChI=1S/C8H8INO3/c1-12-8(11)6-4-5(10)2-3-7(6)13-9/h2-4H,10H2,1H3
InChIKeyBQAVEBOKHIZAOE-UHFFFAOYSA-N
MW293.06 g/mol
LogP1.78
Rot. Bonds2

About methyl 5-amino-2-iodooxybenzoate

methyl 5-amino-2-iodooxybenzoate (PubChem CID 170212136) has the molecular formula C8H8INO3 and a molecular weight of 293.06 g/mol. Its IUPAC name is methyl 5-amino-2-iodooxybenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-iodooxybenzoate
PubChem CID170212136
Molecular FormulaC8H8INO3
Molecular Weight293.06 g/mol
Exact Mass292.95
IUPAC Namemethyl 5-amino-2-iodooxybenzoate
SMILESCOC(=O)c1cc(N)ccc1OI
InChIInChI=1S/C8H8INO3/c1-12-8(11)6-4-5(10)2-3-7(6)13-9/h2-4H,10H2,1H3
InChIKeyBQAVEBOKHIZAOE-UHFFFAOYSA-N
XLogP1.78
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.06
LogP ≤ 51.78
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

methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 5-amino-2-phenoxybenzoate
CID 23019285
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222
2-(4-amino-2-methoxycarbonylphenoxy)propanoic acid
CID 106955759
methyl 5-amino-2-(3,5-difluorophenoxy)benzoate
CID 62783761
methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate
CID 89468662
methyl 5-amino-2-(2-bromophenoxy)benzoate
CID 61305622
methyl 5-amino-2-heptoxybenzoate
CID 61306699
methyl 5-amino-2-(1-phenylethoxy)benzoate
CID 61306335
methyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate
CID 106955681

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-iodooxybenzoate?
The IUPAC name of methyl 5-amino-2-iodooxybenzoate (CID 170212136) is methyl 5-amino-2-iodooxybenzoate.
What is the SMILES notation for methyl 5-amino-2-iodooxybenzoate?
The canonical SMILES for methyl 5-amino-2-iodooxybenzoate is COC(=O)c1cc(N)ccc1OI.
What is the InChIKey of methyl 5-amino-2-iodooxybenzoate?
The InChIKey is BQAVEBOKHIZAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8INO3/c1-12-8(11)6-4-5(10)2-3-7(6)13-9/h2-4H,10H2,1H3.
What are the key properties of methyl 5-amino-2-iodooxybenzoate?
methyl 5-amino-2-iodooxybenzoate has a molecular weight of 293.06 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-iodooxybenzoate is sourced from PubChem (CID 170212136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).