3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide

C11H8N2O3 — CID 47301808

IUPAC3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1cccc2c1OCO2)C(N)=O
InChIInChI=1S/C11H8N2O3/c12-5-8(11(13)14)4-7-2-1-3-9-10(7)16-6-15-9/h1-4H,6H2,(H2,13,14)
InChIKeyYXOXRKCKHNYCAP-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.81
Rot. Bonds2

About 3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide

3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide (PubChem CID 47301808) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide
PubChem CID47301808
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1cccc2c1OCO2)C(N)=O
InChIInChI=1S/C11H8N2O3/c12-5-8(11(13)14)4-7-2-1-3-9-10(7)16-6-15-9/h1-4H,6H2,(H2,13,14)
InChIKeyYXOXRKCKHNYCAP-UHFFFAOYSA-N
XLogP0.81
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide (CID 47301808) is 3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide is N#CC(=Cc1cccc2c1OCO2)C(N)=O.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide?
The InChIKey is YXOXRKCKHNYCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c12-5-8(11(13)14)4-7-2-1-3-9-10(7)16-6-15-9/h1-4H,6H2,(H2,13,14).
What are the key properties of 3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide?
3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide has a molecular weight of 216.20 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 47301808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).