(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide

C11H11NO4 — CID 94654403

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
SMILESCONC(=O)/C=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO4/c1-14-12-11(13)5-3-8-2-4-9-10(6-8)16-7-15-9/h2-6H,7H2,1H3,(H,12,13)/b5-3-
InChIKeyDZQOXGAGZKCVIR-HYXAFXHYSA-N
MW221.21 g/mol
LogP1.11
Rot. Bonds3

About (Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide

(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide (PubChem CID 94654403) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
PubChem CID94654403
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
SMILESCONC(=O)/C=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO4/c1-14-12-11(13)5-3-8-2-4-9-10(6-8)16-7-15-9/h2-6H,7H2,1H3,(H,12,13)/b5-3-
InChIKeyDZQOXGAGZKCVIR-HYXAFXHYSA-N
XLogP1.11
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652
(E)-N-(1-amino-2-methylpropan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 55163529
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6112591
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
N-(1-amino-3-methylbutan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 77058207
methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726
(E)-3-(1,3-benzodioxol-5-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107844888
[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate
CID 101356088

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide (CID 94654403) is (Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide is CONC(=O)/C=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide?
The InChIKey is DZQOXGAGZKCVIR-HYXAFXHYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-14-12-11(13)5-3-8-2-4-9-10(6-8)16-7-15-9/h2-6H,7H2,1H3,(H,12,13)/b5-3-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide has a molecular weight of 221.21 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide is sourced from PubChem (CID 94654403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).