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

C15H12N2O3 — CID 694814

IUPAC3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
SMILESO=C(C=Cc1ccc2c(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)
InChIKeyLUHBGDYRWHQERQ-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.46
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide (PubChem CID 694814) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
PubChem CID694814
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
SMILESO=C(C=Cc1ccc2c(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)
InChIKeyLUHBGDYRWHQERQ-UHFFFAOYSA-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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Related Compounds

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 33314257
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide
CID 112979254
methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726
(E)-3-(3-chlorophenyl)-N-pyridin-3-ylprop-2-enamide
CID 6073794
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide
CID 126798212
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide
CID 122298583
3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylphenyl)prop-2-enamide
CID 55978944
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-pyridin-3-ylprop-2-enamide
CID 30507129
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide
CID 726780

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide (CID 694814) is 3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)Nc1cccnc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide?
The InChIKey is LUHBGDYRWHQERQ-UHFFFAOYSA-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).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide?
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 3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 694814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).