4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile

C15H18N2 — CID 139402598

IUPAC4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile
SMILESCC(C)c1cc(C(C)(C)C)c(C#N)cc1C#N
InChIInChI=1S/C15H18N2/c1-10(2)13-7-14(15(3,4)5)12(9-17)6-11(13)8-16/h6-7,10H,1-5H3
InChIKeyYJDJKJXIXABZLZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.85
Rot. Bonds1

About 4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile

4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile (PubChem CID 139402598) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile
PubChem CID139402598
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile
SMILESCC(C)c1cc(C(C)(C)C)c(C#N)cc1C#N
InChIInChI=1S/C15H18N2/c1-10(2)13-7-14(15(3,4)5)12(9-17)6-11(13)8-16/h6-7,10H,1-5H3
InChIKeyYJDJKJXIXABZLZ-UHFFFAOYSA-N
XLogP3.85
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile
CID 122644307
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
4,5-diethyl-2-propan-2-ylbenzonitrile
CID 71134969
5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile
CID 158090877
4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile
CID 130033869
4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile
CID 166584222
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117291504
5-amino-2-propan-2-ylbenzonitrile
CID 118986729
5-chloro-4-methoxy-2-propan-2-ylbenzonitrile
CID 117299631
2,6-ditert-butylpyridine-3,5-dicarbonitrile
CID 10377050
5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile
CID 154985446
2-tert-butyl-4-thionitrosobenzonitrile
CID 90070835

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile (CID 139402598) is 4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile is CC(C)c1cc(C(C)(C)C)c(C#N)cc1C#N.
What is the InChIKey of 4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile?
The InChIKey is YJDJKJXIXABZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-10(2)13-7-14(15(3,4)5)12(9-17)6-11(13)8-16/h6-7,10H,1-5H3.
What are the key properties of 4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile?
4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile has a molecular weight of 226.32 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 139402598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).