2-(2-methylpropyl)benzene-1,4-dicarbonitrile

C12H12N2 — CID 86195160

IUPAC2-(2-methylpropyl)benzene-1,4-dicarbonitrile
SMILESCC(C)Cc1cc(C#N)ccc1C#N
InChIInChI=1S/C12H12N2/c1-9(2)5-12-6-10(7-13)3-4-11(12)8-14/h3-4,6,9H,5H2,1-2H3
InChIKeyJXOPNDNFPZVLKM-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.63
Rot. Bonds2

About 2-(2-methylpropyl)benzene-1,4-dicarbonitrile

2-(2-methylpropyl)benzene-1,4-dicarbonitrile (PubChem CID 86195160) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-(2-methylpropyl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-(2-methylpropyl)benzene-1,4-dicarbonitrile
PubChem CID86195160
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name2-(2-methylpropyl)benzene-1,4-dicarbonitrile
SMILESCC(C)Cc1cc(C#N)ccc1C#N
InChIInChI=1S/C12H12N2/c1-9(2)5-12-6-10(7-13)3-4-11(12)8-14/h3-4,6,9H,5H2,1-2H3
InChIKeyJXOPNDNFPZVLKM-UHFFFAOYSA-N
XLogP2.63
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-(2-methylpropyl)benzonitrile
CID 146318653
4-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile
CID 57059839
3-(2-methylpropyl)benzonitrile
CID 19024755
6-amino-5-(2-methylpropyl)pyridine-3-carbonitrile;1,1-difluoroprop-1-ene
CID 177217180
2-methyl-6-(2-methylpropyl)pyridine-3-carbonitrile
CID 176958466
3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile
CID 57081327
4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile
CID 148894337
2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]benzene-1,4-dicarbonitrile
CID 100975952
5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile
CID 171515760
4-(5-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl)-3-(2-methylpropyl)benzonitrile
CID 123173708
4-methylbenzene-1,3-dicarbonitrile
CID 10080505
2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile
CID 138574721

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2-(2-methylpropyl)benzene-1,4-dicarbonitrile (CID 86195160) is 2-(2-methylpropyl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-(2-methylpropyl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-(2-methylpropyl)benzene-1,4-dicarbonitrile is CC(C)Cc1cc(C#N)ccc1C#N.
What is the InChIKey of 2-(2-methylpropyl)benzene-1,4-dicarbonitrile?
The InChIKey is JXOPNDNFPZVLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-9(2)5-12-6-10(7-13)3-4-11(12)8-14/h3-4,6,9H,5H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)benzene-1,4-dicarbonitrile?
2-(2-methylpropyl)benzene-1,4-dicarbonitrile has a molecular weight of 184.24 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 86195160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).