4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile

C14H16N2 — CID 122607615

IUPAC4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
SMILESCC(C)c1cc(C#N)c(C#N)cc1C(C)C
InChIInChI=1S/C14H16N2/c1-9(2)13-5-11(7-15)12(8-16)6-14(13)10(3)4/h5-6,9-10H,1-4H3
InChIKeyQWDDDRXWZSTTMS-UHFFFAOYSA-N
MW212.30 g/mol
LogP3.68
Rot. Bonds2

About 4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile

4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile (PubChem CID 122607615) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
PubChem CID122607615
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
SMILESCC(C)c1cc(C#N)c(C#N)cc1C(C)C
InChIInChI=1S/C14H16N2/c1-9(2)13-5-11(7-15)12(8-16)6-14(13)10(3)4/h5-6,9-10H,1-4H3
InChIKeyQWDDDRXWZSTTMS-UHFFFAOYSA-N
XLogP3.68
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477
benzene-1,2,4,5-tetracarbonitrile
CID 12838
5-amino-2-propan-2-ylbenzonitrile
CID 118986729
4,5-diethyl-2-propan-2-ylbenzonitrile
CID 71134969
ethane;bis(2-propan-2-ylbenzonitrile)
CID 67297775
4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile
CID 139402598
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
3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile
CID 153390001
3,4,5-tri(propan-2-yl)benzonitrile
CID 142404502
4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282

Frequently Asked Questions

What is the IUPAC name of 4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile (CID 122607615) is 4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile is CC(C)c1cc(C#N)c(C#N)cc1C(C)C.
What is the InChIKey of 4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile?
The InChIKey is QWDDDRXWZSTTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c1-9(2)13-5-11(7-15)12(8-16)6-14(13)10(3)4/h5-6,9-10H,1-4H3.
What are the key properties of 4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile?
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile has a molecular weight of 212.30 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 122607615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).