ethyl 4-bromo-2-cyano-2-phenylbutanoate

C13H14BrNO2 — CID 135041307

IUPACethyl 4-bromo-2-cyano-2-phenylbutanoate
SMILESCCOC(=O)C(C#N)(CCBr)c1ccccc1
InChIInChI=1S/C13H14BrNO2/c1-2-17-12(16)13(10-15,8-9-14)11-6-4-3-5-7-11/h3-7H,2,8-9H2,1H3
InChIKeyVRQWCDCEEWTQOT-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.80
Rot. Bonds5

About ethyl 4-bromo-2-cyano-2-phenylbutanoate

ethyl 4-bromo-2-cyano-2-phenylbutanoate (PubChem CID 135041307) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 4-bromo-2-cyano-2-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-bromo-2-cyano-2-phenylbutanoate
PubChem CID135041307
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nameethyl 4-bromo-2-cyano-2-phenylbutanoate
SMILESCCOC(=O)C(C#N)(CCBr)c1ccccc1
InChIInChI=1S/C13H14BrNO2/c1-2-17-12(16)13(10-15,8-9-14)11-6-4-3-5-7-11/h3-7H,2,8-9H2,1H3
InChIKeyVRQWCDCEEWTQOT-UHFFFAOYSA-N
XLogP2.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-2-phenylhex-4-ynoate
CID 24808232
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate
CID 154308727
ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate
CID 11078143
triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate
CID 134846713
ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
CID 117065662
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 102154827
tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate
CID 102590075
diethyl 2-(6-bromohexyl)-2-phenylpropanedioate
CID 154096027
ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate
CID 3640925

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-cyano-2-phenylbutanoate?
The IUPAC name of ethyl 4-bromo-2-cyano-2-phenylbutanoate (CID 135041307) is ethyl 4-bromo-2-cyano-2-phenylbutanoate.
What is the SMILES notation for ethyl 4-bromo-2-cyano-2-phenylbutanoate?
The canonical SMILES for ethyl 4-bromo-2-cyano-2-phenylbutanoate is CCOC(=O)C(C#N)(CCBr)c1ccccc1.
What is the InChIKey of ethyl 4-bromo-2-cyano-2-phenylbutanoate?
The InChIKey is VRQWCDCEEWTQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-2-17-12(16)13(10-15,8-9-14)11-6-4-3-5-7-11/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 4-bromo-2-cyano-2-phenylbutanoate?
ethyl 4-bromo-2-cyano-2-phenylbutanoate has a molecular weight of 296.16 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-cyano-2-phenylbutanoate is sourced from PubChem (CID 135041307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).