2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile

C12H7N3O — CID 20510505

IUPAC2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile
SMILESCc1c(C#N)c(C)c(C#N)c(C=O)c1C#N
InChIInChI=1S/C12H7N3O/c1-7-9(3-13)8(2)11(5-15)12(6-16)10(7)4-14/h6H,1-2H3
InChIKeyBIUIUELHPCHABT-UHFFFAOYSA-N
MW209.21 g/mol
LogP1.73
Rot. Bonds1

About 2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile

2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile (PubChem CID 20510505) has the molecular formula C12H7N3O and a molecular weight of 209.21 g/mol. Its IUPAC name is 2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile
PubChem CID20510505
Molecular FormulaC12H7N3O
Molecular Weight209.21 g/mol
Exact Mass209.06
IUPAC Name2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile
SMILESCc1c(C#N)c(C)c(C#N)c(C=O)c1C#N
InChIInChI=1S/C12H7N3O/c1-7-9(3-13)8(2)11(5-15)12(6-16)10(7)4-14/h6H,1-2H3
InChIKeyBIUIUELHPCHABT-UHFFFAOYSA-N
XLogP1.73
TPSA88.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile?
The IUPAC name of 2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile (CID 20510505) is 2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile is Cc1c(C#N)c(C)c(C#N)c(C=O)c1C#N.
What is the InChIKey of 2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile?
The InChIKey is BIUIUELHPCHABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O/c1-7-9(3-13)8(2)11(5-15)12(6-16)10(7)4-14/h6H,1-2H3.
What are the key properties of 2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile?
2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile has a molecular weight of 209.21 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 20510505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).