ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate

C13H12BrNO3 — CID 134641780

IUPACethyl 2-(2-bromopropanoyl)-3-cyanobenzoate
SMILESCCOC(=O)c1cccc(C#N)c1C(=O)C(C)Br
InChIInChI=1S/C13H12BrNO3/c1-3-18-13(17)10-6-4-5-9(7-15)11(10)12(16)8(2)14/h4-6,8H,3H2,1-2H3
InChIKeyVUBPIPBFYMWIQB-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.70
Rot. Bonds4

About ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate

ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate (PubChem CID 134641780) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate.

Molecular Properties

Compound Nameethyl 2-(2-bromopropanoyl)-3-cyanobenzoate
PubChem CID134641780
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Nameethyl 2-(2-bromopropanoyl)-3-cyanobenzoate
SMILESCCOC(=O)c1cccc(C#N)c1C(=O)C(C)Br
InChIInChI=1S/C13H12BrNO3/c1-3-18-13(17)10-6-4-5-9(7-15)11(10)12(16)8(2)14/h4-6,8H,3H2,1-2H3
InChIKeyVUBPIPBFYMWIQB-UHFFFAOYSA-N
XLogP2.70
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.70
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

2-(2-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640726
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
ethyl 3-cyano-2-(3-cyanopropyl)benzoate
CID 102168592
2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile
CID 131262008
ethyl 2-amino-6-cyanobenzoate
CID 91873808
ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate
CID 134642750
ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate
CID 134644419
ethyl 2-(3-bromo-2-oxopropyl)-3-cyanobenzoate
CID 134643098
ethyl 2-(3-bromopropyl)-6-cyanobenzoate
CID 134643074
ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate
CID 134640787
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
ethyl 2-(2-chloropropanoyl)-3-methylbenzoate
CID 134631728

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate?
The IUPAC name of ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate (CID 134641780) is ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate.
What is the SMILES notation for ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate?
The canonical SMILES for ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate is CCOC(=O)c1cccc(C#N)c1C(=O)C(C)Br.
What is the InChIKey of ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate?
The InChIKey is VUBPIPBFYMWIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-3-18-13(17)10-6-4-5-9(7-15)11(10)12(16)8(2)14/h4-6,8H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate?
ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate has a molecular weight of 310.15 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate is sourced from PubChem (CID 134641780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).