3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile

C12H13NO2 — CID 5201241

IUPAC3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(C=CC#N)cc1OC
InChIInChI=1S/C12H13NO2/c1-3-15-11-7-6-10(5-4-8-13)9-12(11)14-2/h4-7,9H,3H2,1-2H3
InChIKeyUKUAXFVMWFVXRE-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.63
Rot. Bonds4

About 3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile

3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile (PubChem CID 5201241) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
PubChem CID5201241
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(C=CC#N)cc1OC
InChIInChI=1S/C12H13NO2/c1-3-15-11-7-6-10(5-4-8-13)9-12(11)14-2/h4-7,9H,3H2,1-2H3
InChIKeyUKUAXFVMWFVXRE-UHFFFAOYSA-N
XLogP2.63
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.63
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

(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 82161335
(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile
CID 82161059
3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 3320055
(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 6092087
3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4210585
3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 68959012
3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile
CID 169484396
3-(4-amino-3-methoxyphenyl)prop-2-enenitrile
CID 76560017
[(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654029
3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile
CID 169483678
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226223
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile (CID 5201241) is 3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile is CCOc1ccc(C=CC#N)cc1OC.
What is the InChIKey of 3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile?
The InChIKey is UKUAXFVMWFVXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-15-11-7-6-10(5-4-8-13)9-12(11)14-2/h4-7,9H,3H2,1-2H3.
What are the key properties of 3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile?
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 203.24 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 5201241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).