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

C15H13N3O — CID 10800748

IUPAC5-(2-methoxy-3-methylbut-2-enyl)benzene-1,2,4-tricarbonitrile
SMILESCOC(Cc1cc(C#N)c(C#N)cc1C#N)=C(C)C
InChIInChI=1S/C15H13N3O/c1-10(2)15(19-3)6-11-4-13(8-17)14(9-18)5-12(11)7-16/h4-5H,6H2,1-3H3
InChIKeyFJAJKTJDHLDBFS-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.78
Rot. Bonds3

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

5-(2-methoxy-3-methylbut-2-enyl)benzene-1,2,4-tricarbonitrile (PubChem CID 10800748) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-(2-methoxy-3-methylbut-2-enyl)benzene-1,2,4-tricarbonitrile.

Molecular Properties

Compound Name5-(2-methoxy-3-methylbut-2-enyl)benzene-1,2,4-tricarbonitrile
PubChem CID10800748
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name5-(2-methoxy-3-methylbut-2-enyl)benzene-1,2,4-tricarbonitrile
SMILESCOC(Cc1cc(C#N)c(C#N)cc1C#N)=C(C)C
InChIInChI=1S/C15H13N3O/c1-10(2)15(19-3)6-11-4-13(8-17)14(9-18)5-12(11)7-16/h4-5H,6H2,1-3H3
InChIKeyFJAJKTJDHLDBFS-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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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Related Compounds

methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
CID 131304659
benzene-1,2,4,5-tetracarbonitrile
CID 12838
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate
CID 134640305
methyl 2-[4-(chloromethyl)-5-cyano-2-methylphenyl]acetate
CID 131372818
methyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate
CID 91673045
methyl 2-[4-(aminomethyl)-5-cyano-2-methylphenyl]acetate
CID 134635196
4-(methoxymethyl)thiophene-3-carbonitrile
CID 82416850
methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
CID 134658085
methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134640501
methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
CID 134640257

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-3-methylbut-2-enyl)benzene-1,2,4-tricarbonitrile?
The IUPAC name of 5-(2-methoxy-3-methylbut-2-enyl)benzene-1,2,4-tricarbonitrile (CID 10800748) is 5-(2-methoxy-3-methylbut-2-enyl)benzene-1,2,4-tricarbonitrile.
What is the SMILES notation for 5-(2-methoxy-3-methylbut-2-enyl)benzene-1,2,4-tricarbonitrile?
The canonical SMILES for 5-(2-methoxy-3-methylbut-2-enyl)benzene-1,2,4-tricarbonitrile is COC(Cc1cc(C#N)c(C#N)cc1C#N)=C(C)C.
What is the InChIKey of 5-(2-methoxy-3-methylbut-2-enyl)benzene-1,2,4-tricarbonitrile?
The InChIKey is FJAJKTJDHLDBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-10(2)15(19-3)6-11-4-13(8-17)14(9-18)5-12(11)7-16/h4-5H,6H2,1-3H3.
What are the key properties of 5-(2-methoxy-3-methylbut-2-enyl)benzene-1,2,4-tricarbonitrile?
5-(2-methoxy-3-methylbut-2-enyl)benzene-1,2,4-tricarbonitrile has a molecular weight of 251.29 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-3-methylbut-2-enyl)benzene-1,2,4-tricarbonitrile is sourced from PubChem (CID 10800748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).