4-(2-ethoxyphenyl)but-3-enenitrile

C12H13NO — CID 170799590

IUPAC4-(2-ethoxyphenyl)but-3-enenitrile
SMILESCCOc1ccccc1C=CCC#N
InChIInChI=1S/C12H13NO/c1-2-14-12-9-4-3-7-11(12)8-5-6-10-13/h3-5,7-9H,2,6H2,1H3
InChIKeyRBBAMPBRPAPEHB-UHFFFAOYSA-N
MW187.24 g/mol
LogP3.01
Rot. Bonds4

About 4-(2-ethoxyphenyl)but-3-enenitrile

4-(2-ethoxyphenyl)but-3-enenitrile (PubChem CID 170799590) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-(2-ethoxyphenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(2-ethoxyphenyl)but-3-enenitrile
PubChem CID170799590
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name4-(2-ethoxyphenyl)but-3-enenitrile
SMILESCCOc1ccccc1C=CCC#N
InChIInChI=1S/C12H13NO/c1-2-14-12-9-4-3-7-11(12)8-5-6-10-13/h3-5,7-9H,2,6H2,1H3
InChIKeyRBBAMPBRPAPEHB-UHFFFAOYSA-N
XLogP3.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(2-ethoxyphenyl)but-3-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorobut-1-enyl)-2-ethoxybenzene
CID 79602930
4-(2-ethoxyphenyl)but-3-en-1-amine
CID 76997332
4-(2-ethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 79590816
2-[2-(3-hydroxyprop-1-enyl)phenoxy]acetonitrile
CID 79335466
4-(2-sulfanylphenyl)but-3-enenitrile
CID 170799082
3-(2-ethoxyphenoxy)propanenitrile
CID 2345484
[(E)-2-(2-ethoxyphenyl)ethenyl]boronic acid
CID 81222532
N-[3-(2-ethoxyphenyl)prop-2-enyl]acetamide
CID 169465357
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
1-[(E)-but-1-enyl]-2-propoxybenzene;methane
CID 159219180
4-[2-(aminomethyl)phenyl]but-3-enenitrile
CID 170799386
3-(2-ethoxyphenyl)-N-ethylprop-2-enamide
CID 76872072

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenyl)but-3-enenitrile?
The IUPAC name of 4-(2-ethoxyphenyl)but-3-enenitrile (CID 170799590) is 4-(2-ethoxyphenyl)but-3-enenitrile.
What is the SMILES notation for 4-(2-ethoxyphenyl)but-3-enenitrile?
The canonical SMILES for 4-(2-ethoxyphenyl)but-3-enenitrile is CCOc1ccccc1C=CCC#N.
What is the InChIKey of 4-(2-ethoxyphenyl)but-3-enenitrile?
The InChIKey is RBBAMPBRPAPEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-14-12-9-4-3-7-11(12)8-5-6-10-13/h3-5,7-9H,2,6H2,1H3.
What are the key properties of 4-(2-ethoxyphenyl)but-3-enenitrile?
4-(2-ethoxyphenyl)but-3-enenitrile has a molecular weight of 187.24 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenyl)but-3-enenitrile is sourced from PubChem (CID 170799590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).