3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile

C13H15NO2 — CID 59062076

IUPAC3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile
SMILESCOc1cc(C=C(C)C#N)c(OC)cc1C
InChIInChI=1S/C13H15NO2/c1-9(8-14)5-11-7-12(15-3)10(2)6-13(11)16-4/h5-7H,1-4H3
InChIKeyARJYHESQVDSEOV-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.94
Rot. Bonds3

About 3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile

3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile (PubChem CID 59062076) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile
PubChem CID59062076
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile
SMILESCOc1cc(C=C(C)C#N)c(OC)cc1C
InChIInChI=1S/C13H15NO2/c1-9(8-14)5-11-7-12(15-3)10(2)6-13(11)16-4/h5-7H,1-4H3
InChIKeyARJYHESQVDSEOV-UHFFFAOYSA-N
XLogP2.94
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-[(Z)-2-cyanoprop-1-enyl]-5-hydroxy-2-methoxyphenyl]-2-methylprop-2-enenitrile
CID 143318106
1,4-dimethoxy-2-methyl-5-[(E)-2-phenylprop-1-enyl]benzene
CID 10707027
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
4-methoxy-2,5-dimethylbenzoyl cyanide
CID 116918954
2,5-dimethoxy-4-methylbenzoyl cyanide
CID 116918983
(E)-3-(2,5-dimethoxy-4-methylphenyl)prop-2-en-1-ol
CID 10512550
(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide
CID 845659
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
N-[2-(2,5-dimethoxy-4-methylphenyl)ethenyl]-N-oxidohydroxylamine
CID 163177021
2-(2,5-dimethoxy-4-methylphenyl)-N-hydroxyethenamine oxide
CID 163177020

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile?
The IUPAC name of 3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile (CID 59062076) is 3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile.
What is the SMILES notation for 3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile?
The canonical SMILES for 3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile is COc1cc(C=C(C)C#N)c(OC)cc1C.
What is the InChIKey of 3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile?
The InChIKey is ARJYHESQVDSEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9(8-14)5-11-7-12(15-3)10(2)6-13(11)16-4/h5-7H,1-4H3.
What are the key properties of 3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile?
3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile has a molecular weight of 217.27 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 59062076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).