(E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile

C12H14N2O — CID 11816521

IUPAC(E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)N(C)C)cc1
InChIInChI=1S/C12H14N2O/c1-14(2)11(9-13)8-10-4-6-12(15-3)7-5-10/h4-8H,1-3H3/b11-8+
InChIKeyRRGBQSQVSWVVCA-DHZHZOJOSA-N
MW202.26 g/mol
LogP2.12
Rot. Bonds3

About (E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile

(E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 11816521) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is (E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID11816521
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name(E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)N(C)C)cc1
InChIInChI=1S/C12H14N2O/c1-14(2)11(9-13)8-10-4-6-12(15-3)7-5-10/h4-8H,1-3H3/b11-8+
InChIKeyRRGBQSQVSWVVCA-DHZHZOJOSA-N
XLogP2.12
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.12
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

2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025
2-[(4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedinitrile
CID 85101046
(E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide
CID 7039959
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
1-(2,2-dibromoethenyl)-4-methoxybenzene
CID 10859278
(Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile
CID 1042620
(Z)-2-(cyclopenten-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 2421211
1-[(E)-2-fluoroprop-1-enyl]-4-methoxybenzene
CID 125475931

Frequently Asked Questions

What is the IUPAC name of (E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile (CID 11816521) is (E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)N(C)C)cc1.
What is the InChIKey of (E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is RRGBQSQVSWVVCA-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H14N2O/c1-14(2)11(9-13)8-10-4-6-12(15-3)7-5-10/h4-8H,1-3H3/b11-8+.
What are the key properties of (E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile?
(E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 202.26 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 11816521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).