(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide

C15H12N2O3 — CID 694817

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1cccnc1
InChIInChI=1S/C15H12N2O3/c18-15(17-12-2-1-7-16-9-12)6-4-11-3-5-13-14(8-11)20-10-19-13/h1-9H,10H2,(H,17,18)/b6-4+
InChIKeyLUHBGDYRWHQERQ-GQCTYLIASA-N
MW268.27 g/mol
LogP2.46
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide (PubChem CID 694817) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
PubChem CID694817
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1cccnc1
InChIInChI=1S/C15H12N2O3/c18-15(17-12-2-1-7-16-9-12)6-4-11-3-5-13-14(8-11)20-10-19-13/h1-9H,10H2,(H,17,18)/b6-4+
InChIKeyLUHBGDYRWHQERQ-GQCTYLIASA-N
XLogP2.46
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide (CID 694817) is (E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1cccnc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide?
The InChIKey is LUHBGDYRWHQERQ-GQCTYLIASA-N. The full InChI is InChI=1S/C15H12N2O3/c18-15(17-12-2-1-7-16-9-12)6-4-11-3-5-13-14(8-11)20-10-19-13/h1-9H,10H2,(H,17,18)/b6-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide has a molecular weight of 268.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 694817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).