methyl 3-amino-5-bromo-2-iodobenzoate

C8H7BrINO2 — CID 63022282

IUPACmethyl 3-amino-5-bromo-2-iodobenzoate
SMILESCOC(=O)c1cc(Br)cc(N)c1I
InChIInChI=1S/C8H7BrINO2/c1-13-8(12)5-2-4(9)3-6(11)7(5)10/h2-3H,11H2,1H3
InChIKeyZELDYPSCISGANB-UHFFFAOYSA-N
MW355.96 g/mol
LogP2.42
Rot. Bonds1

About methyl 3-amino-5-bromo-2-iodobenzoate

methyl 3-amino-5-bromo-2-iodobenzoate (PubChem CID 63022282) has the molecular formula C8H7BrINO2 and a molecular weight of 355.96 g/mol. Its IUPAC name is methyl 3-amino-5-bromo-2-iodobenzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-bromo-2-iodobenzoate
PubChem CID63022282
Molecular FormulaC8H7BrINO2
Molecular Weight355.96 g/mol
Exact Mass354.87
IUPAC Namemethyl 3-amino-5-bromo-2-iodobenzoate
SMILESCOC(=O)c1cc(Br)cc(N)c1I
InChIInChI=1S/C8H7BrINO2/c1-13-8(12)5-2-4(9)3-6(11)7(5)10/h2-3H,11H2,1H3
InChIKeyZELDYPSCISGANB-UHFFFAOYSA-N
XLogP2.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.96
LogP ≤ 52.42
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 methyl 3-amino-5-bromo-2-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

methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 5-bromo-2-hydroxy-3-iodobenzoate
CID 3613951
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
methyl 5-bromo-2-iodopyridine-3-carboxylate
CID 133062005
methyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate
CID 171528052
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
methyl 6-bromo-2-iodo-1H-indene-4-carboxylate
CID 146828345
methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
CID 86280419
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-bromo-2-iodobenzoate?
The IUPAC name of methyl 3-amino-5-bromo-2-iodobenzoate (CID 63022282) is methyl 3-amino-5-bromo-2-iodobenzoate.
What is the SMILES notation for methyl 3-amino-5-bromo-2-iodobenzoate?
The canonical SMILES for methyl 3-amino-5-bromo-2-iodobenzoate is COC(=O)c1cc(Br)cc(N)c1I.
What is the InChIKey of methyl 3-amino-5-bromo-2-iodobenzoate?
The InChIKey is ZELDYPSCISGANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrINO2/c1-13-8(12)5-2-4(9)3-6(11)7(5)10/h2-3H,11H2,1H3.
What are the key properties of methyl 3-amino-5-bromo-2-iodobenzoate?
methyl 3-amino-5-bromo-2-iodobenzoate has a molecular weight of 355.96 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-bromo-2-iodobenzoate is sourced from PubChem (CID 63022282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).