3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile

C13H14N2O3 — CID 3773850

IUPAC3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile
SMILESCON=CC(C#N)=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H14N2O3/c1-16-12-5-4-10(7-13(12)17-2)6-11(8-14)9-15-18-3/h4-7,9H,1-3H3
InChIKeyFTRUASFTLSXRTJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.24
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile

3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile (PubChem CID 3773850) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile
PubChem CID3773850
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile
SMILESCON=CC(C#N)=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H14N2O3/c1-16-12-5-4-10(7-13(12)17-2)6-11(8-14)9-15-18-3/h4-7,9H,1-3H3
InChIKeyFTRUASFTLSXRTJ-UHFFFAOYSA-N
XLogP2.24
TPSA63.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(3,4-dimethoxyphenyl)-N-methoxymethanimine
CID 5375403
[(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate
CID 57380048
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
1,2-dimethoxy-4-(2-methylprop-1-enyl)benzene
CID 15353455
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529297
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 5468216
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate
CID 50871486
(E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile
CID 56668432
(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial
CID 87976000
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile (CID 3773850) is 3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile is CON=CC(C#N)=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile?
The InChIKey is FTRUASFTLSXRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-16-12-5-4-10(7-13(12)17-2)6-11(8-14)9-15-18-3/h4-7,9H,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile?
3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile has a molecular weight of 246.27 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile is sourced from PubChem (CID 3773850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).