2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile

C13H12N2O2 — CID 19183771

IUPAC2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile
SMILESCCOc1c(C=C(C#N)C#N)cccc1OC
InChIInChI=1S/C13H12N2O2/c1-3-17-13-11(7-10(8-14)9-15)5-4-6-12(13)16-2/h4-7H,3H2,1-2H3
InChIKeyUEHRYGNYRPVHIR-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.52
Rot. Bonds4

About 2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile

2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile (PubChem CID 19183771) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile
PubChem CID19183771
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile
SMILESCCOc1c(C=C(C#N)C#N)cccc1OC
InChIInChI=1S/C13H12N2O2/c1-3-17-13-11(7-10(8-14)9-15)5-4-6-12(13)16-2/h4-7H,3H2,1-2H3
InChIKeyUEHRYGNYRPVHIR-UHFFFAOYSA-N
XLogP2.52
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
1-ethenyl-2-ethoxy-3-methoxybenzene
CID 11629687
2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22684435
(NE)-N-[(2-ethoxy-3-methoxyphenyl)methylidene]hydroxylamine
CID 23722991
(Z)-2-cyano-N-cyclohexyl-3-(2-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19183852
(Z)-3-(2-ethoxy-3-methoxyphenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 83951771
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 19183763
(Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
CID 10823527
(E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 82041550
(Z)-3-(2-ethoxy-3-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20988799
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 78786054
4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193319

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile (CID 19183771) is 2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile is CCOc1c(C=C(C#N)C#N)cccc1OC.
What is the InChIKey of 2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile?
The InChIKey is UEHRYGNYRPVHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-3-17-13-11(7-10(8-14)9-15)5-4-6-12(13)16-2/h4-7H,3H2,1-2H3.
What are the key properties of 2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile?
2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile has a molecular weight of 228.25 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 19183771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).