2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile

C14H14N2O — CID 5074532

IUPAC2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile
SMILESCCC(C)Oc1ccccc1C=C(C#N)C#N
InChIInChI=1S/C14H14N2O/c1-3-11(2)17-14-7-5-4-6-13(14)8-12(9-15)10-16/h4-8,11H,3H2,1-2H3
InChIKeyNJMWAYHAICEFIJ-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.29
Rot. Bonds4

About 2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile

2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile (PubChem CID 5074532) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile
PubChem CID5074532
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile
SMILESCCC(C)Oc1ccccc1C=C(C#N)C#N
InChIInChI=1S/C14H14N2O/c1-3-11(2)17-14-7-5-4-6-13(14)8-12(9-15)10-16/h4-8,11H,3H2,1-2H3
InChIKeyNJMWAYHAICEFIJ-UHFFFAOYSA-N
XLogP3.29
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.29
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-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile (CID 5074532) is 2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile is CCC(C)Oc1ccccc1C=C(C#N)C#N.
What is the InChIKey of 2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile?
The InChIKey is NJMWAYHAICEFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-3-11(2)17-14-7-5-4-6-13(14)8-12(9-15)10-16/h4-8,11H,3H2,1-2H3.
What are the key properties of 2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile?
2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile has a molecular weight of 226.28 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 5074532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).