(E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile

C12H12ClNO — CID 101412335

IUPAC(E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile
SMILESCCOC/C(C#N)=C/c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO/c1-2-15-9-11(8-14)7-10-3-5-12(13)6-4-10/h3-7H,2,9H2,1H3/b11-7+
InChIKeyUUDHEVFQALJGRA-YRNVUSSQSA-N
MW221.69 g/mol
LogP3.28
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile

(E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile (PubChem CID 101412335) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile
PubChem CID101412335
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name(E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile
SMILESCCOC/C(C#N)=C/c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO/c1-2-15-9-11(8-14)7-10-3-5-12(13)6-4-10/h3-7H,2,9H2,1H3/b11-7+
InChIKeyUUDHEVFQALJGRA-YRNVUSSQSA-N
XLogP3.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile (CID 101412335) is (E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile is CCOC/C(C#N)=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile?
The InChIKey is UUDHEVFQALJGRA-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-2-15-9-11(8-14)7-10-3-5-12(13)6-4-10/h3-7H,2,9H2,1H3/b11-7+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile?
(E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile has a molecular weight of 221.69 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile is sourced from PubChem (CID 101412335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).