2-(3-bromo-5-tert-butylphenyl)propanedinitrile

C13H13BrN2 — CID 12964451

IUPAC2-(3-bromo-5-tert-butylphenyl)propanedinitrile
SMILESCC(C)(C)c1cc(Br)cc(C(C#N)C#N)c1
InChIInChI=1S/C13H13BrN2/c1-13(2,3)11-4-9(5-12(14)6-11)10(7-15)8-16/h4-6,10H,1-3H3
InChIKeyXSWGCIRKZKDDKX-UHFFFAOYSA-N
MW277.17 g/mol
LogP3.88
Rot. Bonds1

About 2-(3-bromo-5-tert-butylphenyl)propanedinitrile

2-(3-bromo-5-tert-butylphenyl)propanedinitrile (PubChem CID 12964451) has the molecular formula C13H13BrN2 and a molecular weight of 277.17 g/mol. Its IUPAC name is 2-(3-bromo-5-tert-butylphenyl)propanedinitrile.

Molecular Properties

Compound Name2-(3-bromo-5-tert-butylphenyl)propanedinitrile
PubChem CID12964451
Molecular FormulaC13H13BrN2
Molecular Weight277.17 g/mol
Exact Mass276.03
IUPAC Name2-(3-bromo-5-tert-butylphenyl)propanedinitrile
SMILESCC(C)(C)c1cc(Br)cc(C(C#N)C#N)c1
InChIInChI=1S/C13H13BrN2/c1-13(2,3)11-4-9(5-12(14)6-11)10(7-15)8-16/h4-6,10H,1-3H3
InChIKeyXSWGCIRKZKDDKX-UHFFFAOYSA-N
XLogP3.88
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile
CID 171871434
2-amino-2-(3,5-dibromophenyl)propanenitrile
CID 130059031
2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile
CID 13414640
2-(3,5-dibromophenyl)-2-methylbutanenitrile
CID 130133609
1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane
CID 174322408
1-bromo-3-tert-butyl-5-(difluoromethoxy)benzene
CID 164739424
1-bromo-3-(dichloromethyl)-5-(trichloromethyl)benzene
CID 20513661
2-(3-tert-butylphenyl)butanenitrile
CID 139769184
1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene
CID 86719126
1-(3,5-ditert-butylphenyl)ethyl-trimethylsilane
CID 174954142
N-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]ethyl]-N,2-dimethylpropane-2-sulfinamide
CID 118492014
3,5-ditert-butylbenzonitrile
CID 3682565

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-tert-butylphenyl)propanedinitrile?
The IUPAC name of 2-(3-bromo-5-tert-butylphenyl)propanedinitrile (CID 12964451) is 2-(3-bromo-5-tert-butylphenyl)propanedinitrile.
What is the SMILES notation for 2-(3-bromo-5-tert-butylphenyl)propanedinitrile?
The canonical SMILES for 2-(3-bromo-5-tert-butylphenyl)propanedinitrile is CC(C)(C)c1cc(Br)cc(C(C#N)C#N)c1.
What is the InChIKey of 2-(3-bromo-5-tert-butylphenyl)propanedinitrile?
The InChIKey is XSWGCIRKZKDDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2/c1-13(2,3)11-4-9(5-12(14)6-11)10(7-15)8-16/h4-6,10H,1-3H3.
What are the key properties of 2-(3-bromo-5-tert-butylphenyl)propanedinitrile?
2-(3-bromo-5-tert-butylphenyl)propanedinitrile has a molecular weight of 277.17 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-tert-butylphenyl)propanedinitrile is sourced from PubChem (CID 12964451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).