2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide

C11H10N2O2 — CID 27064

IUPAC2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide
SMILESCc1cc(C)c(C#[N+][O-])c(C)c1C#[N+][O-]
InChIInChI=1S/C11H10N2O2/c1-7-4-8(2)11(6-13-15)9(3)10(7)5-12-14/h4H,1-3H3
InChIKeyYZHOPEMIKZYPJE-UHFFFAOYSA-N
MW202.21 g/mol
LogP2.97
Rot. Bonds

About 2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide

2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide (PubChem CID 27064) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide.

Molecular Properties

Compound Name2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide
PubChem CID27064
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide
SMILESCc1cc(C)c(C#[N+][O-])c(C)c1C#[N+][O-]
InChIInChI=1S/C11H10N2O2/c1-7-4-8(2)11(6-13-15)9(3)10(7)5-12-14/h4H,1-3H3
InChIKeyYZHOPEMIKZYPJE-UHFFFAOYSA-N
XLogP2.97
TPSA54.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Isopropylbenzonitrile
CID 26289
2-Cyano-4'-methylbiphenyl
CID 145512
3,4-Dimethylbenzonitrile
CID 89884
2,5-Dimethylbenzyl cyanide
CID 27753
1,2,4,5-Benzenetetracarbonitrile
CID 12838
2,3-Dimethylbenzonitrile
CID 79802
2,5-Dimethylbenzonitrile
CID 83688
2,4,6-Trimethylbenzonitrile N-oxide
CID 137759
2-Ethylbenzonitrile
CID 123443
2,3,5,6-Tetramethyl-1,4-benzenediacetonitrile
CID 292481
2-(2-Methylbenzylidene)malononitrile
CID 3765474
2,6-Dimethylbenzonitrile
CID 81057

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide?
The IUPAC name of 2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide (CID 27064) is 2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide.
What is the SMILES notation for 2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide?
The canonical SMILES for 2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide is Cc1cc(C)c(C#[N+][O-])c(C)c1C#[N+][O-].
What is the InChIKey of 2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide?
The InChIKey is YZHOPEMIKZYPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-7-4-8(2)11(6-13-15)9(3)10(7)5-12-14/h4H,1-3H3.
What are the key properties of 2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide?
2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide has a molecular weight of 202.21 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethylbenzene-1,3-dicarbonitrile oxide is sourced from PubChem (CID 27064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).