methyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate

C11H12BrNO3 — CID 131331986

IUPACmethyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(N)cc1C(Br)C(C)=O
InChIInChI=1S/C11H12BrNO3/c1-6(14)10(12)9-5-7(13)3-4-8(9)11(15)16-2/h3-5,10H,13H2,1-2H3
InChIKeyFIEKLTAKEFZGPE-UHFFFAOYSA-N
MW286.13 g/mol
LogP2.08
Rot. Bonds3

About methyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate

methyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate (PubChem CID 131331986) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is methyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate
PubChem CID131331986
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Namemethyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(N)cc1C(Br)C(C)=O
InChIInChI=1S/C11H12BrNO3/c1-6(14)10(12)9-5-7(13)3-4-8(9)11(15)16-2/h3-5,10H,13H2,1-2H3
InChIKeyFIEKLTAKEFZGPE-UHFFFAOYSA-N
XLogP2.08
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate?
The IUPAC name of methyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate (CID 131331986) is methyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate.
What is the SMILES notation for methyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate?
The canonical SMILES for methyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate is COC(=O)c1ccc(N)cc1C(Br)C(C)=O.
What is the InChIKey of methyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate?
The InChIKey is FIEKLTAKEFZGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-6(14)10(12)9-5-7(13)3-4-8(9)11(15)16-2/h3-5,10H,13H2,1-2H3.
What are the key properties of methyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate?
methyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate has a molecular weight of 286.13 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate is sourced from PubChem (CID 131331986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).