2-(2-chloro-4-ethoxyphenyl)prop-2-enoyl cyanide

C12H10ClNO2 — CID 54446133

IUPAC2-(2-chloro-4-ethoxyphenyl)prop-2-enoyl cyanide
SMILESC=C(C(=O)C#N)c1ccc(OCC)cc1Cl
InChIInChI=1S/C12H10ClNO2/c1-3-16-9-4-5-10(11(13)6-9)8(2)12(15)7-14/h4-6H,2-3H2,1H3
InChIKeyWRQMPLKCJXDSIV-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.84
Rot. Bonds4

About 2-(2-chloro-4-ethoxyphenyl)prop-2-enoyl cyanide

2-(2-chloro-4-ethoxyphenyl)prop-2-enoyl cyanide (PubChem CID 54446133) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is 2-(2-chloro-4-ethoxyphenyl)prop-2-enoyl cyanide.

Molecular Properties

Compound Name2-(2-chloro-4-ethoxyphenyl)prop-2-enoyl cyanide
PubChem CID54446133
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Name2-(2-chloro-4-ethoxyphenyl)prop-2-enoyl cyanide
SMILESC=C(C(=O)C#N)c1ccc(OCC)cc1Cl
InChIInChI=1S/C12H10ClNO2/c1-3-16-9-4-5-10(11(13)6-9)8(2)12(15)7-14/h4-6H,2-3H2,1H3
InChIKeyWRQMPLKCJXDSIV-UHFFFAOYSA-N
XLogP2.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-ethoxyphenyl)prop-2-enoyl cyanide?
The IUPAC name of 2-(2-chloro-4-ethoxyphenyl)prop-2-enoyl cyanide (CID 54446133) is 2-(2-chloro-4-ethoxyphenyl)prop-2-enoyl cyanide.
What is the SMILES notation for 2-(2-chloro-4-ethoxyphenyl)prop-2-enoyl cyanide?
The canonical SMILES for 2-(2-chloro-4-ethoxyphenyl)prop-2-enoyl cyanide is C=C(C(=O)C#N)c1ccc(OCC)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-ethoxyphenyl)prop-2-enoyl cyanide?
The InChIKey is WRQMPLKCJXDSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2/c1-3-16-9-4-5-10(11(13)6-9)8(2)12(15)7-14/h4-6H,2-3H2,1H3.
What are the key properties of 2-(2-chloro-4-ethoxyphenyl)prop-2-enoyl cyanide?
2-(2-chloro-4-ethoxyphenyl)prop-2-enoyl cyanide has a molecular weight of 235.67 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-ethoxyphenyl)prop-2-enoyl cyanide is sourced from PubChem (CID 54446133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).