5-(3-methoxy-2-methylbut-3-en-2-yl)benzene-1,2,4-tricarbonitrile

C15H13N3O — CID 10634497

IUPAC5-(3-methoxy-2-methylbut-3-en-2-yl)benzene-1,2,4-tricarbonitrile
SMILESC=C(OC)C(C)(C)c1cc(C#N)c(C#N)cc1C#N
InChIInChI=1S/C15H13N3O/c1-10(19-4)15(2,3)14-6-12(8-17)11(7-16)5-13(14)9-18/h5-6H,1H2,2-4H3
InChIKeyTWXIXZNRHMGTPW-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.74
Rot. Bonds3

About 5-(3-methoxy-2-methylbut-3-en-2-yl)benzene-1,2,4-tricarbonitrile

5-(3-methoxy-2-methylbut-3-en-2-yl)benzene-1,2,4-tricarbonitrile (PubChem CID 10634497) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-(3-methoxy-2-methylbut-3-en-2-yl)benzene-1,2,4-tricarbonitrile.

Molecular Properties

Compound Name5-(3-methoxy-2-methylbut-3-en-2-yl)benzene-1,2,4-tricarbonitrile
PubChem CID10634497
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name5-(3-methoxy-2-methylbut-3-en-2-yl)benzene-1,2,4-tricarbonitrile
SMILESC=C(OC)C(C)(C)c1cc(C#N)c(C#N)cc1C#N
InChIInChI=1S/C15H13N3O/c1-10(19-4)15(2,3)14-6-12(8-17)11(7-16)5-13(14)9-18/h5-6H,1H2,2-4H3
InChIKeyTWXIXZNRHMGTPW-UHFFFAOYSA-N
XLogP2.74
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-2-methylbut-3-en-2-yl)benzene-1,2,4-tricarbonitrile?
The IUPAC name of 5-(3-methoxy-2-methylbut-3-en-2-yl)benzene-1,2,4-tricarbonitrile (CID 10634497) is 5-(3-methoxy-2-methylbut-3-en-2-yl)benzene-1,2,4-tricarbonitrile.
What is the SMILES notation for 5-(3-methoxy-2-methylbut-3-en-2-yl)benzene-1,2,4-tricarbonitrile?
The canonical SMILES for 5-(3-methoxy-2-methylbut-3-en-2-yl)benzene-1,2,4-tricarbonitrile is C=C(OC)C(C)(C)c1cc(C#N)c(C#N)cc1C#N.
What is the InChIKey of 5-(3-methoxy-2-methylbut-3-en-2-yl)benzene-1,2,4-tricarbonitrile?
The InChIKey is TWXIXZNRHMGTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-10(19-4)15(2,3)14-6-12(8-17)11(7-16)5-13(14)9-18/h5-6H,1H2,2-4H3.
What are the key properties of 5-(3-methoxy-2-methylbut-3-en-2-yl)benzene-1,2,4-tricarbonitrile?
5-(3-methoxy-2-methylbut-3-en-2-yl)benzene-1,2,4-tricarbonitrile has a molecular weight of 251.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-2-methylbut-3-en-2-yl)benzene-1,2,4-tricarbonitrile is sourced from PubChem (CID 10634497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).