2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile

C12H11N3O2 — CID 168542135

IUPAC2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile
SMILESCOCOc1ccccc1NC=C(C#N)C#N
InChIInChI=1S/C12H11N3O2/c1-16-9-17-12-5-3-2-4-11(12)15-8-10(6-13)7-14/h2-5,8,15H,9H2,1H3
InChIKeyWDGBXNRBOAEZFE-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.01
Rot. Bonds5

About 2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile

2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile (PubChem CID 168542135) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile
PubChem CID168542135
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile
SMILESCOCOc1ccccc1NC=C(C#N)C#N
InChIInChI=1S/C12H11N3O2/c1-16-9-17-12-5-3-2-4-11(12)15-8-10(6-13)7-14/h2-5,8,15H,9H2,1H3
InChIKeyWDGBXNRBOAEZFE-UHFFFAOYSA-N
XLogP2.01
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile (CID 168542135) is 2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile is COCOc1ccccc1NC=C(C#N)C#N.
What is the InChIKey of 2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile?
The InChIKey is WDGBXNRBOAEZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-16-9-17-12-5-3-2-4-11(12)15-8-10(6-13)7-14/h2-5,8,15H,9H2,1H3.
What are the key properties of 2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile?
2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile has a molecular weight of 229.24 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).