4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile

C18H16N2O3 — CID 6159228

IUPAC4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(C#N)n1C
InChIInChI=1S/C18H16N2O3/c1-12-13(9-15(11-19)20(12)2)3-5-16(21)14-4-6-17-18(10-14)23-8-7-22-17/h3-6,9-10H,7-8H2,1-2H3/b5-3+
InChIKeyABDHCVSZDXIHJS-HWKANZROSA-N
MW308.34 g/mol
LogP2.87
Rot. Bonds3

About 4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 6159228) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID6159228
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(C#N)n1C
InChIInChI=1S/C18H16N2O3/c1-12-13(9-15(11-19)20(12)2)3-5-16(21)14-4-6-17-18(10-14)23-8-7-22-17/h3-6,9-10H,7-8H2,1-2H3/b5-3+
InChIKeyABDHCVSZDXIHJS-HWKANZROSA-N
XLogP2.87
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 6159228) is 4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(C#N)n1C.
What is the InChIKey of 4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is ABDHCVSZDXIHJS-HWKANZROSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-13(9-15(11-19)20(12)2)3-5-16(21)14-4-6-17-18(10-14)23-8-7-22-17/h3-6,9-10H,7-8H2,1-2H3/b5-3+.
What are the key properties of 4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 308.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 6159228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).