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

C15H11ClN2O3 — CID 842577

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H11ClN2O3/c16-11-3-5-14(17-8-11)18-15(19)6-2-10-1-4-12-13(7-10)21-9-20-12/h1-8H,9H2,(H,17,18,19)/b6-2+
InChIKeyDSFGQBOPYHSKKO-QHHAFSJGSA-N
MW302.72 g/mol
LogP3.12
Rot. Bonds3

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

(E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)prop-2-enamide (PubChem CID 842577) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)prop-2-enamide
PubChem CID842577
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H11ClN2O3/c16-11-3-5-14(17-8-11)18-15(19)6-2-10-1-4-12-13(7-10)21-9-20-12/h1-8H,9H2,(H,17,18,19)/b6-2+
InChIKeyDSFGQBOPYHSKKO-QHHAFSJGSA-N
XLogP3.12
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 53.12
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-chloro-2-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)prop-2-enamide (CID 842577) is (E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)prop-2-enamide?
The InChIKey is DSFGQBOPYHSKKO-QHHAFSJGSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c16-11-3-5-14(17-8-11)18-15(19)6-2-10-1-4-12-13(7-10)21-9-20-12/h1-8H,9H2,(H,17,18,19)/b6-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)prop-2-enamide has a molecular weight of 302.72 g/mol, XLogP of 3.12, 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-chloro-2-pyridinyl)prop-2-enamide is sourced from PubChem (CID 842577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).