ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate

C13H12BrNO3 — CID 134643967

IUPACethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate
SMILESCCOC(=O)c1cccc(CC(=O)CBr)c1C#N
InChIInChI=1S/C13H12BrNO3/c1-2-18-13(17)11-5-3-4-9(12(11)8-15)6-10(16)7-14/h3-5H,2,6-7H2,1H3
InChIKeyLLAWJYSSIZZYHA-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.24
Rot. Bonds5

About ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate

ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate (PubChem CID 134643967) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate
PubChem CID134643967
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Nameethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate
SMILESCCOC(=O)c1cccc(CC(=O)CBr)c1C#N
InChIInChI=1S/C13H12BrNO3/c1-2-18-13(17)11-5-3-4-9(12(11)8-15)6-10(16)7-14/h3-5H,2,6-7H2,1H3
InChIKeyLLAWJYSSIZZYHA-UHFFFAOYSA-N
XLogP2.24
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-bromo-2-oxopropyl)-3-cyanobenzoate
CID 134643098
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate
CID 134645419
ethyl 2-cyano-3-hydrazinylbenzoate
CID 134642108
ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate
CID 134641025
methyl 2-cyano-3-ethylbenzoate
CID 129259589
methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649646
ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate
CID 134642723
ethyl 3-bromo-2-cyano-4-fluorobenzoate
CID 131412018
ethyl 2-amino-3-propylbenzoate
CID 60835647
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate?
The IUPAC name of ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate (CID 134643967) is ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate.
What is the SMILES notation for ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate?
The canonical SMILES for ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate is CCOC(=O)c1cccc(CC(=O)CBr)c1C#N.
What is the InChIKey of ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate?
The InChIKey is LLAWJYSSIZZYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-2-18-13(17)11-5-3-4-9(12(11)8-15)6-10(16)7-14/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate?
ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate has a molecular weight of 310.15 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate is sourced from PubChem (CID 134643967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).