2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile

C13H11N3O2 — CID 168542368

IUPAC2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccccc1C1OCCO1
InChIInChI=1S/C13H11N3O2/c14-7-10(8-15)9-16-12-4-2-1-3-11(12)13-17-5-6-18-13/h1-4,9,13,16H,5-6H2
InChIKeyPITYMQQGPMUPPP-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.07
Rot. Bonds3

About 2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile

2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile (PubChem CID 168542368) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile
PubChem CID168542368
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccccc1C1OCCO1
InChIInChI=1S/C13H11N3O2/c14-7-10(8-15)9-16-12-4-2-1-3-11(12)13-17-5-6-18-13/h1-4,9,13,16H,5-6H2
InChIKeyPITYMQQGPMUPPP-UHFFFAOYSA-N
XLogP2.07
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile (CID 168542368) is 2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccccc1C1OCCO1.
What is the InChIKey of 2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile?
The InChIKey is PITYMQQGPMUPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c14-7-10(8-15)9-16-12-4-2-1-3-11(12)13-17-5-6-18-13/h1-4,9,13,16H,5-6H2.
What are the key properties of 2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile?
2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile has a molecular weight of 241.25 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).