2-[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methylidene]propanedinitrile

C15H16N2O — CID 678439

IUPAC2-[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methylidene]propanedinitrile
SMILESCOCc1c(C)cc(C)c(C=C(C#N)C#N)c1C
InChIInChI=1S/C15H16N2O/c1-10-5-11(2)15(9-18-4)12(3)14(10)6-13(7-16)8-17/h5-6H,9H2,1-4H3
InChIKeyGMTNGKIEQIOKCB-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.19
Rot. Bonds3

About 2-[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methylidene]propanedinitrile

2-[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methylidene]propanedinitrile (PubChem CID 678439) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methylidene]propanedinitrile
PubChem CID678439
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name2-[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methylidene]propanedinitrile
SMILESCOCc1c(C)cc(C)c(C=C(C#N)C#N)c1C
InChIInChI=1S/C15H16N2O/c1-10-5-11(2)15(9-18-4)12(3)14(10)6-13(7-16)8-17/h5-6H,9H2,1-4H3
InChIKeyGMTNGKIEQIOKCB-UHFFFAOYSA-N
XLogP3.19
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methylidene]propanedinitrile (CID 678439) is 2-[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methylidene]propanedinitrile is COCc1c(C)cc(C)c(C=C(C#N)C#N)c1C.
What is the InChIKey of 2-[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methylidene]propanedinitrile?
The InChIKey is GMTNGKIEQIOKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-10-5-11(2)15(9-18-4)12(3)14(10)6-13(7-16)8-17/h5-6H,9H2,1-4H3.
What are the key properties of 2-[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methylidene]propanedinitrile?
2-[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methylidene]propanedinitrile has a molecular weight of 240.31 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methoxymethyl)-2,4,6-trimethylphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 678439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).