(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide

C13H15ClN2O3 — CID 9180339

IUPAC(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
SMILESCN(C)NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H15ClN2O3/c1-16(2)15-12(17)4-3-9-7-10(14)13-11(8-9)18-5-6-19-13/h3-4,7-8H,5-6H2,1-2H3,(H,15,17)/b4-3+
InChIKeyKYNUZLCKKDLQLU-ONEGZZNKSA-N
MW282.73 g/mol
LogP1.72
Rot. Bonds3

About (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide (PubChem CID 9180339) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
PubChem CID9180339
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
SMILESCN(C)NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H15ClN2O3/c1-16(2)15-12(17)4-3-9-7-10(14)13-11(8-9)18-5-6-19-13/h3-4,7-8H,5-6H2,1-2H3,(H,15,17)/b4-3+
InChIKeyKYNUZLCKKDLQLU-ONEGZZNKSA-N
XLogP1.72
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.72
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

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide
CID 9427484
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224860
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 9398453
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-piperidin-1-ylprop-2-enamide
CID 9271994
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dipropylprop-2-enamide
CID 76885865
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163363
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 8937857
(Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide
CID 98634365
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 55363153
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 39754743

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide?
The IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide (CID 9180339) is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide.
What is the SMILES notation for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide?
The canonical SMILES for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide is CN(C)NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide?
The InChIKey is KYNUZLCKKDLQLU-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-16(2)15-12(17)4-3-9-7-10(14)13-11(8-9)18-5-6-19-13/h3-4,7-8H,5-6H2,1-2H3,(H,15,17)/b4-3+.
What are the key properties of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide?
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide has a molecular weight of 282.73 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide is sourced from PubChem (CID 9180339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).