cyclobutyl 2-amino-3-bromobenzoate

C11H12BrNO2 — CID 63113137

IUPACcyclobutyl 2-amino-3-bromobenzoate
SMILESNc1c(Br)cccc1C(=O)OC1CCC1
InChIInChI=1S/C11H12BrNO2/c12-9-6-2-5-8(10(9)13)11(14)15-7-3-1-4-7/h2,5-7H,1,3-4,13H2
InChIKeyNFLXQQMXQHZWEN-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.74
Rot. Bonds2

About cyclobutyl 2-amino-3-bromobenzoate

cyclobutyl 2-amino-3-bromobenzoate (PubChem CID 63113137) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is cyclobutyl 2-amino-3-bromobenzoate.

Molecular Properties

Compound Namecyclobutyl 2-amino-3-bromobenzoate
PubChem CID63113137
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Namecyclobutyl 2-amino-3-bromobenzoate
SMILESNc1c(Br)cccc1C(=O)OC1CCC1
InChIInChI=1S/C11H12BrNO2/c12-9-6-2-5-8(10(9)13)11(14)15-7-3-1-4-7/h2,5-7H,1,3-4,13H2
InChIKeyNFLXQQMXQHZWEN-UHFFFAOYSA-N
XLogP2.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methylcyclohexyl) 2-amino-3-bromobenzoate
CID 55225158
(2-ethylcyclohexyl) 2-amino-3-bromobenzoate
CID 63539694
cyclohexyl 2-aminobenzoate
CID 24510
cyclopentyl 2-aminobenzoate;hydrochloride
CID 138987389
cycloheptyl 3-amino-2-hydroxybenzoate
CID 113386635
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
cyclobutyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814934
cyclobutyl 2-bromo-5-sulfanylbenzoate
CID 107018716
methyl 2-amino-3-cyclohexyloxybenzoate
CID 113333231
cyclopentyl 2-bromo-3-nitrobenzoate
CID 113367196
(1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate
CID 113333484
(1-methylpiperidin-3-yl) 2-bromobenzoate
CID 4991215

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-amino-3-bromobenzoate?
The IUPAC name of cyclobutyl 2-amino-3-bromobenzoate (CID 63113137) is cyclobutyl 2-amino-3-bromobenzoate.
What is the SMILES notation for cyclobutyl 2-amino-3-bromobenzoate?
The canonical SMILES for cyclobutyl 2-amino-3-bromobenzoate is Nc1c(Br)cccc1C(=O)OC1CCC1.
What is the InChIKey of cyclobutyl 2-amino-3-bromobenzoate?
The InChIKey is NFLXQQMXQHZWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c12-9-6-2-5-8(10(9)13)11(14)15-7-3-1-4-7/h2,5-7H,1,3-4,13H2.
What are the key properties of cyclobutyl 2-amino-3-bromobenzoate?
cyclobutyl 2-amino-3-bromobenzoate has a molecular weight of 270.13 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-amino-3-bromobenzoate is sourced from PubChem (CID 63113137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).