ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate

C12H14BrNO3 — CID 134643197

IUPACethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate
SMILESCCOC(=O)c1ccc(N)c(C(Br)C(C)=O)c1
InChIInChI=1S/C12H14BrNO3/c1-3-17-12(16)8-4-5-10(14)9(6-8)11(13)7(2)15/h4-6,11H,3,14H2,1-2H3
InChIKeyCKRVKDNNSWUZNY-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.47
Rot. Bonds4

About ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate

ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate (PubChem CID 134643197) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate
PubChem CID134643197
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Nameethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate
SMILESCCOC(=O)c1ccc(N)c(C(Br)C(C)=O)c1
InChIInChI=1S/C12H14BrNO3/c1-3-17-12(16)8-4-5-10(14)9(6-8)11(13)7(2)15/h4-6,11H,3,14H2,1-2H3
InChIKeyCKRVKDNNSWUZNY-UHFFFAOYSA-N
XLogP2.47
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.47
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 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate
CID 134641262
ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019
ethyl 2-amino-5-(1-bromo-2-oxopropyl)benzoate
CID 134645418
4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid
CID 134642453
ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate
CID 171862954
ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate
CID 171871151
ethyl 4-bromo-3-(1-bromoethyl)benzoate
CID 174587875
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891138
ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate
CID 134641980
ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate
CID 82785251

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate?
The IUPAC name of ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate (CID 134643197) is ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate is CCOC(=O)c1ccc(N)c(C(Br)C(C)=O)c1.
What is the InChIKey of ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate?
The InChIKey is CKRVKDNNSWUZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-3-17-12(16)8-4-5-10(14)9(6-8)11(13)7(2)15/h4-6,11H,3,14H2,1-2H3.
What are the key properties of ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate?
ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate has a molecular weight of 300.15 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate is sourced from PubChem (CID 134643197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).