3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile

C13H14ClNO3 — CID 70618102

IUPAC3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
SMILESCOCC(C#N)=Cc1cc(OC)c(Cl)c(OC)c1
InChIInChI=1S/C13H14ClNO3/c1-16-8-10(7-15)4-9-5-11(17-2)13(14)12(6-9)18-3/h4-6H,8H2,1-3H3
InChIKeyGXQTUOHRKTVKEH-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.91
Rot. Bonds5

About 3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile

3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile (PubChem CID 70618102) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
PubChem CID70618102
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
SMILESCOCC(C#N)=Cc1cc(OC)c(Cl)c(OC)c1
InChIInChI=1S/C13H14ClNO3/c1-16-8-10(7-15)4-9-5-11(17-2)13(14)12(6-9)18-3/h4-6H,8H2,1-3H3
InChIKeyGXQTUOHRKTVKEH-UHFFFAOYSA-N
XLogP2.91
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-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

3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
CID 141352384
2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54335821
2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile
CID 102063982
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-methoxyacetate
CID 19184446
3-(7,8-dimethoxy-2H-chromen-5-yl)-2-(methoxymethyl)prop-2-enenitrile
CID 54373447
(E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile
CID 101412335
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374799
2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile
CID 10739616
2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile
CID 88766996
(2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate
CID 126656983
ethyl (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate
CID 74766485
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile?
The IUPAC name of 3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile (CID 70618102) is 3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile is COCC(C#N)=Cc1cc(OC)c(Cl)c(OC)c1.
What is the InChIKey of 3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile?
The InChIKey is GXQTUOHRKTVKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-16-8-10(7-15)4-9-5-11(17-2)13(14)12(6-9)18-3/h4-6H,8H2,1-3H3.
What are the key properties of 3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile?
3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile has a molecular weight of 267.71 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile is sourced from PubChem (CID 70618102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).