4-methylbenzene-1,3-dicarbonitrile

C9H6N2 — CID 10080505

IUPAC4-methylbenzene-1,3-dicarbonitrile
SMILESCc1ccc(C#N)cc1C#N
InChIInChI=1S/C9H6N2/c1-7-2-3-8(5-10)4-9(7)6-11/h2-4H,1H3
InChIKeyKWSRDTCYJMRAAD-UHFFFAOYSA-N
MW142.16 g/mol
LogP1.74
Rot. Bonds

About 4-methylbenzene-1,3-dicarbonitrile

4-methylbenzene-1,3-dicarbonitrile (PubChem CID 10080505) has the molecular formula C9H6N2 and a molecular weight of 142.16 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarbonitrile
PubChem CID10080505
Molecular FormulaC9H6N2
Molecular Weight142.16 g/mol
Exact Mass142.05
IUPAC Name4-methylbenzene-1,3-dicarbonitrile
SMILESCc1ccc(C#N)cc1C#N
InChIInChI=1S/C9H6N2/c1-7-2-3-8(5-10)4-9(7)6-11/h2-4H,1H3
InChIKeyKWSRDTCYJMRAAD-UHFFFAOYSA-N
XLogP1.74
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-ethynyl-2-methylbenzonitrile
CID 130536569
4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486578
5-(4-bromobut-1-ynyl)-2-methylbenzonitrile
CID 170466107
5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile
CID 130536539
5-(3,4-dimethylphenyl)-2-methylbenzonitrile
CID 138665963
3-amino-4-methylbenzonitrile;ethane
CID 145234513
azane;2-methylbenzonitrile
CID 158673628
2-methyl-5-nitrosobenzonitrile
CID 89161779
3-aminooxy-4-methylbenzonitrile
CID 130500377
3-cyano-4-methylbenzoic acid
CID 10012188
4-amino-3-methylbenzonitrile
CID 7010316
6-methylbenzene-1,2,4-tricarbonitrile
CID 101082761

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-methylbenzene-1,3-dicarbonitrile (CID 10080505) is 4-methylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-methylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-methylbenzene-1,3-dicarbonitrile is Cc1ccc(C#N)cc1C#N.
What is the InChIKey of 4-methylbenzene-1,3-dicarbonitrile?
The InChIKey is KWSRDTCYJMRAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2/c1-7-2-3-8(5-10)4-9(7)6-11/h2-4H,1H3.
What are the key properties of 4-methylbenzene-1,3-dicarbonitrile?
4-methylbenzene-1,3-dicarbonitrile has a molecular weight of 142.16 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 10080505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).