(E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)prop-2-enamide

C16H14N2O3 — CID 844451

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C16H14N2O3/c1-11-2-6-15(17-9-11)18-16(19)7-4-12-3-5-13-14(8-12)21-10-20-13/h2-9H,10H2,1H3,(H,17,18,19)/b7-4+
InChIKeyKDDGVBBPLSRMJG-QPJJXVBHSA-N
MW282.30 g/mol
LogP2.77
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)prop-2-enamide (PubChem CID 844451) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)prop-2-enamide
PubChem CID844451
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C16H14N2O3/c1-11-2-6-15(17-9-11)18-16(19)7-4-12-3-5-13-14(8-12)21-10-20-13/h2-9H,10H2,1H3,(H,17,18,19)/b7-4+
InChIKeyKDDGVBBPLSRMJG-QPJJXVBHSA-N
XLogP2.77
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.77
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-(5-methyl-2-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)prop-2-enamide (CID 844451) is (E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)prop-2-enamide is Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)nc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)prop-2-enamide?
The InChIKey is KDDGVBBPLSRMJG-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-11-2-6-15(17-9-11)18-16(19)7-4-12-3-5-13-14(8-12)21-10-20-13/h2-9H,10H2,1H3,(H,17,18,19)/b7-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)prop-2-enamide has a molecular weight of 282.30 g/mol, XLogP of 2.77, 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-(5-methyl-2-pyridinyl)prop-2-enamide is sourced from PubChem (CID 844451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).