bromo 2-(4-tert-butylphenyl)-2-cyanopentanoate

C16H20BrNO2 — CID 175055596

IUPACbromo 2-(4-tert-butylphenyl)-2-cyanopentanoate
SMILESCCCC(C#N)(C(=O)OBr)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H20BrNO2/c1-5-10-16(11-18,14(19)20-17)13-8-6-12(7-9-13)15(2,3)4/h6-9H,5,10H2,1-4H3
InChIKeyPALYVTUMWIOZES-UHFFFAOYSA-N
MW338.25 g/mol
LogP4.40
Rot. Bonds4

About bromo 2-(4-tert-butylphenyl)-2-cyanopentanoate

bromo 2-(4-tert-butylphenyl)-2-cyanopentanoate (PubChem CID 175055596) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is bromo 2-(4-tert-butylphenyl)-2-cyanopentanoate.

Molecular Properties

Compound Namebromo 2-(4-tert-butylphenyl)-2-cyanopentanoate
PubChem CID175055596
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Namebromo 2-(4-tert-butylphenyl)-2-cyanopentanoate
SMILESCCCC(C#N)(C(=O)OBr)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H20BrNO2/c1-5-10-16(11-18,14(19)20-17)13-8-6-12(7-9-13)15(2,3)4/h6-9H,5,10H2,1-4H3
InChIKeyPALYVTUMWIOZES-UHFFFAOYSA-N
XLogP4.40
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetyl-2-phenylpentanenitrile
CID 66432570
3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate
CID 154308727
ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate
CID 102590075
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate
CID 44819689
1-(4-tert-butylphenyl)-2-hydroxy-2-methylpentan-1-one
CID 175510955
ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate
CID 125466918
2-(4-tert-butylphenyl)-2-methylbutanenitrile
CID 117047788
ethyl 2-amino-2-(4-tert-butylphenyl)propanoate
CID 3918819
2-hydroxy-2-methylpentanenitrile
CID 10898680

Frequently Asked Questions

What is the IUPAC name of bromo 2-(4-tert-butylphenyl)-2-cyanopentanoate?
The IUPAC name of bromo 2-(4-tert-butylphenyl)-2-cyanopentanoate (CID 175055596) is bromo 2-(4-tert-butylphenyl)-2-cyanopentanoate.
What is the SMILES notation for bromo 2-(4-tert-butylphenyl)-2-cyanopentanoate?
The canonical SMILES for bromo 2-(4-tert-butylphenyl)-2-cyanopentanoate is CCCC(C#N)(C(=O)OBr)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of bromo 2-(4-tert-butylphenyl)-2-cyanopentanoate?
The InChIKey is PALYVTUMWIOZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-5-10-16(11-18,14(19)20-17)13-8-6-12(7-9-13)15(2,3)4/h6-9H,5,10H2,1-4H3.
What are the key properties of bromo 2-(4-tert-butylphenyl)-2-cyanopentanoate?
bromo 2-(4-tert-butylphenyl)-2-cyanopentanoate has a molecular weight of 338.25 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 2-(4-tert-butylphenyl)-2-cyanopentanoate is sourced from PubChem (CID 175055596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).