ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate

C12H14BrNO3 — CID 134645419

IUPACethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate
SMILESCCOC(=O)c1cccc(N)c1CC(=O)CBr
InChIInChI=1S/C12H14BrNO3/c1-2-17-12(16)9-4-3-5-11(14)10(9)6-8(15)7-13/h3-5H,2,6-7,14H2,1H3
InChIKeyWGPXFBXBVWNJAU-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.95
Rot. Bonds5

About ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate

ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate (PubChem CID 134645419) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate
PubChem CID134645419
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Nameethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate
SMILESCCOC(=O)c1cccc(N)c1CC(=O)CBr
InChIInChI=1S/C12H14BrNO3/c1-2-17-12(16)9-4-3-5-11(14)10(9)6-8(15)7-13/h3-5H,2,6-7,14H2,1H3
InChIKeyWGPXFBXBVWNJAU-UHFFFAOYSA-N
XLogP1.95
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.95
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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Related Compounds

ethyl 2-(3-bromo-2-oxopropyl)-3-cyanobenzoate
CID 134643098
ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate
CID 134643967
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540
1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one
CID 166642088
ethyl 2-amino-3-propylbenzoate
CID 60835647
ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate
CID 134641025
ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate
CID 134641105
methyl 3-amino-2-(2-oxopropyl)benzoate
CID 134648431
ethyl 2-(bromomethyl)-3-hydrazinylbenzoate
CID 134648707
ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate
CID 134643009
ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate
CID 134642723

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate?
The IUPAC name of ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate (CID 134645419) is ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate?
The canonical SMILES for ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate is CCOC(=O)c1cccc(N)c1CC(=O)CBr.
What is the InChIKey of ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate?
The InChIKey is WGPXFBXBVWNJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-2-17-12(16)9-4-3-5-11(14)10(9)6-8(15)7-13/h3-5H,2,6-7,14H2,1H3.
What are the key properties of ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate?
ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate has a molecular weight of 300.15 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate is sourced from PubChem (CID 134645419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).