2-(3-methoxyphenyl)-2-methylpent-4-enenitrile

C13H15NO — CID 117049286

IUPAC2-(3-methoxyphenyl)-2-methylpent-4-enenitrile
SMILESC=CCC(C)(C#N)c1cccc(OC)c1
InChIInChI=1S/C13H15NO/c1-4-8-13(2,10-14)11-6-5-7-12(9-11)15-3/h4-7,9H,1,8H2,2-3H3
InChIKeyJEVHVKGMXWKNBX-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.05
Rot. Bonds4

About 2-(3-methoxyphenyl)-2-methylpent-4-enenitrile

2-(3-methoxyphenyl)-2-methylpent-4-enenitrile (PubChem CID 117049286) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-2-methylpent-4-enenitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-2-methylpent-4-enenitrile
PubChem CID117049286
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2-(3-methoxyphenyl)-2-methylpent-4-enenitrile
SMILESC=CCC(C)(C#N)c1cccc(OC)c1
InChIInChI=1S/C13H15NO/c1-4-8-13(2,10-14)11-6-5-7-12(9-11)15-3/h4-7,9H,1,8H2,2-3H3
InChIKeyJEVHVKGMXWKNBX-UHFFFAOYSA-N
XLogP3.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)-2-methylbutanedinitrile
CID 15429064
2-(3-iodophenyl)-2-methylpent-4-enenitrile
CID 117049281
3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile
CID 139942467
3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile
CID 79130927
1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol
CID 170551592
(3S)-3-amino-3-(3-methoxyphenyl)butanenitrile
CID 130657362
2-(3-methoxyphenyl)-2-methylpropan-1-amine;hydrochloride
CID 67605594
1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
1-(2-chloropropan-2-yl)-3-methoxybenzene
CID 67293562
(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093
formaldehyde;2-(3-methoxyphenyl)propan-2-amine
CID 143998972
4,4-difluoro-4-(3-methoxyphenyl)butanenitrile
CID 116840953

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-2-methylpent-4-enenitrile?
The IUPAC name of 2-(3-methoxyphenyl)-2-methylpent-4-enenitrile (CID 117049286) is 2-(3-methoxyphenyl)-2-methylpent-4-enenitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-2-methylpent-4-enenitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-2-methylpent-4-enenitrile is C=CCC(C)(C#N)c1cccc(OC)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-2-methylpent-4-enenitrile?
The InChIKey is JEVHVKGMXWKNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-4-8-13(2,10-14)11-6-5-7-12(9-11)15-3/h4-7,9H,1,8H2,2-3H3.
What are the key properties of 2-(3-methoxyphenyl)-2-methylpent-4-enenitrile?
2-(3-methoxyphenyl)-2-methylpent-4-enenitrile has a molecular weight of 201.27 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-2-methylpent-4-enenitrile is sourced from PubChem (CID 117049286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).