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

C17H17N3O — CID 10612712

IUPAC5-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzene-1,2,4-tricarbonitrile
SMILESCOC(=C(C)C)C(C)(C)c1cc(C#N)c(C#N)cc1C#N
InChIInChI=1S/C17H17N3O/c1-11(2)16(21-5)17(3,4)15-7-13(9-19)12(8-18)6-14(15)10-20/h6-7H,1-5H3
InChIKeySGFLEESIRSCDIT-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.52
Rot. Bonds3

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

5-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzene-1,2,4-tricarbonitrile (PubChem CID 10612712) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzene-1,2,4-tricarbonitrile.

Molecular Properties

Compound Name5-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzene-1,2,4-tricarbonitrile
PubChem CID10612712
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name5-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzene-1,2,4-tricarbonitrile
SMILESCOC(=C(C)C)C(C)(C)c1cc(C#N)c(C#N)cc1C#N
InChIInChI=1S/C17H17N3O/c1-11(2)16(21-5)17(3,4)15-7-13(9-19)12(8-18)6-14(15)10-20/h6-7H,1-5H3
InChIKeySGFLEESIRSCDIT-UHFFFAOYSA-N
XLogP3.52
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.52
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-2,4-dimethylpent-3-en-2-yl)benzene-1,2,4-tricarbonitrile?
The IUPAC name of 5-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzene-1,2,4-tricarbonitrile (CID 10612712) is 5-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzene-1,2,4-tricarbonitrile.
What is the SMILES notation for 5-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzene-1,2,4-tricarbonitrile?
The canonical SMILES for 5-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzene-1,2,4-tricarbonitrile is COC(=C(C)C)C(C)(C)c1cc(C#N)c(C#N)cc1C#N.
What is the InChIKey of 5-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzene-1,2,4-tricarbonitrile?
The InChIKey is SGFLEESIRSCDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-11(2)16(21-5)17(3,4)15-7-13(9-19)12(8-18)6-14(15)10-20/h6-7H,1-5H3.
What are the key properties of 5-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzene-1,2,4-tricarbonitrile?
5-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzene-1,2,4-tricarbonitrile has a molecular weight of 279.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-2,4-dimethylpent-3-en-2-yl)benzene-1,2,4-tricarbonitrile is sourced from PubChem (CID 10612712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).