2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile

C13H12N2O3 — CID 21888

IUPAC2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)cc(OC)c1OC
InChIInChI=1S/C13H12N2O3/c1-16-11-5-9(4-10(7-14)8-15)6-12(17-2)13(11)18-3/h4-6H,1-3H3
InChIKeySHANJVNUXNVEJC-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.14
Rot. Bonds4

About 2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile

2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile (PubChem CID 21888) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile
PubChem CID21888
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)cc(OC)c1OC
InChIInChI=1S/C13H12N2O3/c1-16-11-5-9(4-10(7-14)8-15)6-12(17-2)13(11)18-3/h4-6H,1-3H3
InChIKeySHANJVNUXNVEJC-UHFFFAOYSA-N
XLogP2.14
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Mescaline
CID 4076
Asarone
CID 636822
Elemicin
CID 10248
4-Methyl-2,6-dimethoxyphenol
CID 240925
4-Vinylsyringol
CID 35960
3,4,5-Trimethoxyphenylacetonitrile
CID 25887
Beta-Asarone
CID 5281758
2,6-Dimethoxy-4-propenylphenol,(E)-
CID 5352905
3,5-Dimethoxytoluene
CID 77844
4-Ethylsyringol
CID 61712
Cintriamide
CID 6154037
Isoelemicin
CID 5318557

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile (CID 21888) is 2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile is COc1cc(C=C(C#N)C#N)cc(OC)c1OC.
What is the InChIKey of 2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile?
The InChIKey is SHANJVNUXNVEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-16-11-5-9(4-10(7-14)8-15)6-12(17-2)13(11)18-3/h4-6H,1-3H3.
What are the key properties of 2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile?
2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile has a molecular weight of 244.25 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 21888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).