3,5-ditert-butylbenzonitrile

C15H21N — CID 3682565

IUPAC3,5-ditert-butylbenzonitrile
SMILESCC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1
InChIInChI=1S/C15H21N/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-9H,1-6H3
InChIKeyVAPUHUILPPYYEL-UHFFFAOYSA-N
MW215.34 g/mol
LogP4.15
Rot. Bonds

About 3,5-ditert-butylbenzonitrile

3,5-ditert-butylbenzonitrile (PubChem CID 3682565) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is 3,5-ditert-butylbenzonitrile.

Molecular Properties

Compound Name3,5-ditert-butylbenzonitrile
PubChem CID3682565
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name3,5-ditert-butylbenzonitrile
SMILESCC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1
InChIInChI=1S/C15H21N/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-9H,1-6H3
InChIKeyVAPUHUILPPYYEL-UHFFFAOYSA-N
XLogP4.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-tert-butyl-5-cyanobenzoic acid
CID 24729629
3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile
CID 67297974
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
copper(1+);1,3-ditert-butyl-5-ethynylbenzene
CID 152753301
tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
CID 58902321
3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile
CID 67297904
ethane;methane;1,3,5-tritert-butylbenzene
CID 144683024
3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid
CID 139969748
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
3-tert-butyl-4,5-dihydroxybenzonitrile
CID 23435284
3-(2-sulfanylpropan-2-yl)benzonitrile
CID 91874176
6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile
CID 12857182

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butylbenzonitrile?
The IUPAC name of 3,5-ditert-butylbenzonitrile (CID 3682565) is 3,5-ditert-butylbenzonitrile.
What is the SMILES notation for 3,5-ditert-butylbenzonitrile?
The canonical SMILES for 3,5-ditert-butylbenzonitrile is CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butylbenzonitrile?
The InChIKey is VAPUHUILPPYYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-9H,1-6H3.
What are the key properties of 3,5-ditert-butylbenzonitrile?
3,5-ditert-butylbenzonitrile has a molecular weight of 215.34 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butylbenzonitrile is sourced from PubChem (CID 3682565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).