3,6-dimethylbenzene-1,2,4-tricarbonitrile

C11H7N3 — CID 12732461

IUPAC3,6-dimethylbenzene-1,2,4-tricarbonitrile
SMILESCc1cc(C#N)c(C)c(C#N)c1C#N
InChIInChI=1S/C11H7N3/c1-7-3-9(4-12)8(2)11(6-14)10(7)5-13/h3H,1-2H3
InChIKeyULTNGFZQRPYOLB-UHFFFAOYSA-N
MW181.20 g/mol
LogP1.92
Rot. Bonds

About 3,6-dimethylbenzene-1,2,4-tricarbonitrile

3,6-dimethylbenzene-1,2,4-tricarbonitrile (PubChem CID 12732461) has the molecular formula C11H7N3 and a molecular weight of 181.20 g/mol. Its IUPAC name is 3,6-dimethylbenzene-1,2,4-tricarbonitrile.

Molecular Properties

Compound Name3,6-dimethylbenzene-1,2,4-tricarbonitrile
PubChem CID12732461
Molecular FormulaC11H7N3
Molecular Weight181.20 g/mol
Exact Mass181.06
IUPAC Name3,6-dimethylbenzene-1,2,4-tricarbonitrile
SMILESCc1cc(C#N)c(C)c(C#N)c1C#N
InChIInChI=1S/C11H7N3/c1-7-3-9(4-12)8(2)11(6-14)10(7)5-13/h3H,1-2H3
InChIKeyULTNGFZQRPYOLB-UHFFFAOYSA-N
XLogP1.92
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile
CID 59700396
2,4-dicyano-N,3,6-trimethylbenzenesulfonamide
CID 86043274
3-methylbenzene-1,2,4-tricarbonitrile
CID 54234334
6-methylbenzene-1,2,4-tricarbonitrile
CID 101082761
4-fluoro-5-methylbenzene-1,2-dicarbonitrile
CID 146962290
2,4-dibromo-5-methylbenzonitrile
CID 12580552
4-bromo-2,5-dimethylbenzonitrile
CID 56604249
6-bromo-2,4-dimethylpyridine-3-carbonitrile
CID 130825112
4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile
CID 22095870
2,6-dimethyl-4-methylsulfanylbenzonitrile
CID 59208149
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
4-amino-2-fluoro-3,5-dimethylbenzonitrile
CID 156889855

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylbenzene-1,2,4-tricarbonitrile?
The IUPAC name of 3,6-dimethylbenzene-1,2,4-tricarbonitrile (CID 12732461) is 3,6-dimethylbenzene-1,2,4-tricarbonitrile.
What is the SMILES notation for 3,6-dimethylbenzene-1,2,4-tricarbonitrile?
The canonical SMILES for 3,6-dimethylbenzene-1,2,4-tricarbonitrile is Cc1cc(C#N)c(C)c(C#N)c1C#N.
What is the InChIKey of 3,6-dimethylbenzene-1,2,4-tricarbonitrile?
The InChIKey is ULTNGFZQRPYOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3/c1-7-3-9(4-12)8(2)11(6-14)10(7)5-13/h3H,1-2H3.
What are the key properties of 3,6-dimethylbenzene-1,2,4-tricarbonitrile?
3,6-dimethylbenzene-1,2,4-tricarbonitrile has a molecular weight of 181.20 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylbenzene-1,2,4-tricarbonitrile is sourced from PubChem (CID 12732461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).