(E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile

C13H13NO2 — CID 178022532

IUPAC(E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(/C=C(\C#N)C=O)cc1
InChIInChI=1S/C13H13NO2/c1-2-7-16-13-5-3-11(4-6-13)8-12(9-14)10-15/h3-6,8,10H,2,7H2,1H3/b12-8+
InChIKeyZBRMNTXXPYXGNN-XYOKQWHBSA-N
MW215.25 g/mol
LogP2.58
Rot. Bonds5

About (E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile

(E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile (PubChem CID 178022532) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile
PubChem CID178022532
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(/C=C(\C#N)C=O)cc1
InChIInChI=1S/C13H13NO2/c1-2-7-16-13-5-3-11(4-6-13)8-12(9-14)10-15/h3-6,8,10H,2,7H2,1H3/b12-8+
InChIKeyZBRMNTXXPYXGNN-XYOKQWHBSA-N
XLogP2.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 29424540
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate
CID 102425102
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile
CID 2677666
2-cyano-N-cyclopentyl-3-(4-propoxyphenyl)prop-2-enamide
CID 5123323
(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 2792690
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide
CID 19175711
2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 54436128
(Z)-N,3-dimethyl-4-(4-propoxyphenyl)but-3-en-2-amine
CID 103092943
(4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 4062979

Frequently Asked Questions

What is the IUPAC name of (E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile (CID 178022532) is (E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile is CCCOc1ccc(/C=C(\C#N)C=O)cc1.
What is the InChIKey of (E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile?
The InChIKey is ZBRMNTXXPYXGNN-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-7-16-13-5-3-11(4-6-13)8-12(9-14)10-15/h3-6,8,10H,2,7H2,1H3/b12-8+.
What are the key properties of (E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile?
(E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile has a molecular weight of 215.25 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 178022532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).