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

C16H11N3O3 — CID 112979254

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1cccnc1
InChIInChI=1S/C16H11N3O3/c17-8-12(16(20)19-13-2-1-5-18-9-13)6-11-3-4-14-15(7-11)22-10-21-14/h1-7,9H,10H2,(H,19,20)/b12-6+
InChIKeyWGFFONNKTCRROB-WUXMJOGZSA-N
MW293.28 g/mol
LogP2.36
Rot. Bonds3

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

(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide (PubChem CID 112979254) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide
PubChem CID112979254
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1cccnc1
InChIInChI=1S/C16H11N3O3/c17-8-12(16(20)19-13-2-1-5-18-9-13)6-11-3-4-14-15(7-11)22-10-21-14/h1-7,9H,10H2,(H,19,20)/b12-6+
InChIKeyWGFFONNKTCRROB-WUXMJOGZSA-N
XLogP2.36
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.36
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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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2188278
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-2-ylprop-2-enamide
CID 25111369
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212254
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
N-(3-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7044224
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)prop-2-enamide
CID 2713584
3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4786042
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 1269976
2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide
CID 3645175
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylprop-2-enamide
CID 2544818

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide (CID 112979254) is (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide is N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1cccnc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide?
The InChIKey is WGFFONNKTCRROB-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H11N3O3/c17-8-12(16(20)19-13-2-1-5-18-9-13)6-11-3-4-14-15(7-11)22-10-21-14/h1-7,9H,10H2,(H,19,20)/b12-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide has a molecular weight of 293.28 g/mol, XLogP of 2.36, 3 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-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 112979254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).