propan-2-yl 6-amino-3-bromo-2-iodobenzoate

C10H11BrINO2 — CID 63180323

IUPACpropan-2-yl 6-amino-3-bromo-2-iodobenzoate
SMILESCC(C)OC(=O)c1c(N)ccc(Br)c1I
InChIInChI=1S/C10H11BrINO2/c1-5(2)15-10(14)8-7(13)4-3-6(11)9(8)12/h3-5H,13H2,1-2H3
InChIKeyLJUMDBKBJLFCHX-UHFFFAOYSA-N
MW384.01 g/mol
LogP3.20
Rot. Bonds2

About propan-2-yl 6-amino-3-bromo-2-iodobenzoate

propan-2-yl 6-amino-3-bromo-2-iodobenzoate (PubChem CID 63180323) has the molecular formula C10H11BrINO2 and a molecular weight of 384.01 g/mol. Its IUPAC name is propan-2-yl 6-amino-3-bromo-2-iodobenzoate.

Molecular Properties

Compound Namepropan-2-yl 6-amino-3-bromo-2-iodobenzoate
PubChem CID63180323
Molecular FormulaC10H11BrINO2
Molecular Weight384.01 g/mol
Exact Mass382.90
IUPAC Namepropan-2-yl 6-amino-3-bromo-2-iodobenzoate
SMILESCC(C)OC(=O)c1c(N)ccc(Br)c1I
InChIInChI=1S/C10H11BrINO2/c1-5(2)15-10(14)8-7(13)4-3-6(11)9(8)12/h3-5H,13H2,1-2H3
InChIKeyLJUMDBKBJLFCHX-UHFFFAOYSA-N
XLogP3.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.01
LogP ≤ 53.20
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'}

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Related Compounds

propan-2-yl 3-amino-2,6-difluorobenzoate
CID 79772995
propan-2-yl 4-amino-2-fluoropyridine-3-carboxylate
CID 133058783
propan-2-yl 3-amino-2-chloro-6-fluorobenzoate
CID 135395557
propan-2-yl 2-amino-3,6-difluorobenzoate
CID 60836795
methyl 3-bromo-2-iodo-6-methylbenzoate
CID 171033899
propan-2-yl 4-amino-2,3-dimethylbenzoate
CID 174509771
propan-2-yl 2-amino-3-bromo-5-methylbenzoate
CID 60835807
propan-2-yl 2-amino-6-(2-ethoxy-2-oxoethyl)benzoate
CID 64695545
propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate
CID 101421140
propan-2-yl 2-amino-6-fluoro-3-methylbenzoate
CID 60837625
propan-2-yl 2,6-dichlorobenzoate
CID 22149751
6-amino-3-bromo-2-methylbenzoic acid
CID 15885809

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-amino-3-bromo-2-iodobenzoate?
The IUPAC name of propan-2-yl 6-amino-3-bromo-2-iodobenzoate (CID 63180323) is propan-2-yl 6-amino-3-bromo-2-iodobenzoate.
What is the SMILES notation for propan-2-yl 6-amino-3-bromo-2-iodobenzoate?
The canonical SMILES for propan-2-yl 6-amino-3-bromo-2-iodobenzoate is CC(C)OC(=O)c1c(N)ccc(Br)c1I.
What is the InChIKey of propan-2-yl 6-amino-3-bromo-2-iodobenzoate?
The InChIKey is LJUMDBKBJLFCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrINO2/c1-5(2)15-10(14)8-7(13)4-3-6(11)9(8)12/h3-5H,13H2,1-2H3.
What are the key properties of propan-2-yl 6-amino-3-bromo-2-iodobenzoate?
propan-2-yl 6-amino-3-bromo-2-iodobenzoate has a molecular weight of 384.01 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-amino-3-bromo-2-iodobenzoate is sourced from PubChem (CID 63180323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).