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

C13H14BrNO3 — CID 141352384

IUPAC3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
SMILESCOCC(C#N)=Cc1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C13H14BrNO3/c1-16-8-10(7-15)4-9-5-11(14)13(18-3)12(6-9)17-2/h4-6H,8H2,1-3H3
InChIKeyDFVHTCDTQBWBFS-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.02
Rot. Bonds5

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

3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile (PubChem CID 141352384) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
PubChem CID141352384
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
SMILESCOCC(C#N)=Cc1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C13H14BrNO3/c1-16-8-10(7-15)4-9-5-11(14)13(18-3)12(6-9)17-2/h4-6H,8H2,1-3H3
InChIKeyDFVHTCDTQBWBFS-UHFFFAOYSA-N
XLogP3.02
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-3,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
CID 70618102
2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54335821
3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile
CID 76556882
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652283
methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate
CID 2688356
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94848833
2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 2634148
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126232981
(2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 52643683
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652289
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 27395483

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile?
The IUPAC name of 3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile (CID 141352384) is 3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile is COCC(C#N)=Cc1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of 3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile?
The InChIKey is DFVHTCDTQBWBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-16-8-10(7-15)4-9-5-11(14)13(18-3)12(6-9)17-2/h4-6H,8H2,1-3H3.
What are the key properties of 3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile?
3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile has a molecular weight of 312.16 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile is sourced from PubChem (CID 141352384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).