methyl 2-amino-5-bromo-4-propan-2-ylbenzoate

C11H14BrNO2 — CID 26369910

IUPACmethyl 2-amino-5-bromo-4-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(Br)c(C(C)C)cc1N
InChIInChI=1S/C11H14BrNO2/c1-6(2)7-5-10(13)8(4-9(7)12)11(14)15-3/h4-6H,13H2,1-3H3
InChIKeyDXRFEGRLPOBRKX-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.94
Rot. Bonds2

About methyl 2-amino-5-bromo-4-propan-2-ylbenzoate

methyl 2-amino-5-bromo-4-propan-2-ylbenzoate (PubChem CID 26369910) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is methyl 2-amino-5-bromo-4-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-bromo-4-propan-2-ylbenzoate
PubChem CID26369910
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Namemethyl 2-amino-5-bromo-4-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(Br)c(C(C)C)cc1N
InChIInChI=1S/C11H14BrNO2/c1-6(2)7-5-10(13)8(4-9(7)12)11(14)15-3/h4-6H,13H2,1-3H3
InChIKeyDXRFEGRLPOBRKX-UHFFFAOYSA-N
XLogP2.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-bromo-4-propan-2-ylbenzoate?
The IUPAC name of methyl 2-amino-5-bromo-4-propan-2-ylbenzoate (CID 26369910) is methyl 2-amino-5-bromo-4-propan-2-ylbenzoate.
What is the SMILES notation for methyl 2-amino-5-bromo-4-propan-2-ylbenzoate?
The canonical SMILES for methyl 2-amino-5-bromo-4-propan-2-ylbenzoate is COC(=O)c1cc(Br)c(C(C)C)cc1N.
What is the InChIKey of methyl 2-amino-5-bromo-4-propan-2-ylbenzoate?
The InChIKey is DXRFEGRLPOBRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-6(2)7-5-10(13)8(4-9(7)12)11(14)15-3/h4-6H,13H2,1-3H3.
What are the key properties of methyl 2-amino-5-bromo-4-propan-2-ylbenzoate?
methyl 2-amino-5-bromo-4-propan-2-ylbenzoate has a molecular weight of 272.14 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-bromo-4-propan-2-ylbenzoate is sourced from PubChem (CID 26369910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).