(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

C16H12N2O4 — CID 674786

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)C(=O)NCc1ccco1
InChIInChI=1S/C16H12N2O4/c17-8-12(16(19)18-9-13-2-1-5-20-13)6-11-3-4-14-15(7-11)22-10-21-14/h1-7H,9-10H2,(H,18,19)/b12-6+
InChIKeyXDMWEFDNAJRXDQ-WUXMJOGZSA-N
MW296.28 g/mol
LogP2.23
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 674786) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID674786
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)C(=O)NCc1ccco1
InChIInChI=1S/C16H12N2O4/c17-8-12(16(19)18-9-13-2-1-5-20-13)6-11-3-4-14-15(7-11)22-10-21-14/h1-7H,9-10H2,(H,18,19)/b12-6+
InChIKeyXDMWEFDNAJRXDQ-WUXMJOGZSA-N
XLogP2.23
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (CID 674786) is (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)NCc1ccco1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is XDMWEFDNAJRXDQ-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H12N2O4/c17-8-12(16(19)18-9-13-2-1-5-20-13)6-11-3-4-14-15(7-11)22-10-21-14/h1-7H,9-10H2,(H,18,19)/b12-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 296.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 674786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).