(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide

C14H14ClNO3 — CID 9427484

IUPAC(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NC1CC1
InChIInChI=1S/C14H14ClNO3/c15-11-7-9(1-4-13(17)16-10-2-3-10)8-12-14(11)19-6-5-18-12/h1,4,7-8,10H,2-3,5-6H2,(H,16,17)/b4-1+
InChIKeyTXMAIOZXNPGSTO-DAFODLJHSA-N
MW279.72 g/mol
LogP2.40
Rot. Bonds3

About (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide (PubChem CID 9427484) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide
PubChem CID9427484
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NC1CC1
InChIInChI=1S/C14H14ClNO3/c15-11-7-9(1-4-13(17)16-10-2-3-10)8-12-14(11)19-6-5-18-12/h1,4,7-8,10H,2-3,5-6H2,(H,16,17)/b4-1+
InChIKeyTXMAIOZXNPGSTO-DAFODLJHSA-N
XLogP2.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide
CID 49074153
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
CID 9180339
(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)prop-2-enoic acid
CID 6235455
3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 24506433
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-piperidin-1-ylprop-2-enamide
CID 9271994
(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)-N-cyclooctyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 30453199
4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 34179349
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224860
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide
CID 55535060
(Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide
CID 98634365

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide (CID 9427484) is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NC1CC1.
What is the InChIKey of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide?
The InChIKey is TXMAIOZXNPGSTO-DAFODLJHSA-N. The full InChI is InChI=1S/C14H14ClNO3/c15-11-7-9(1-4-13(17)16-10-2-3-10)8-12-14(11)19-6-5-18-12/h1,4,7-8,10H,2-3,5-6H2,(H,16,17)/b4-1+.
What are the key properties of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide?
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide has a molecular weight of 279.72 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-cyclopropylprop-2-enamide is sourced from PubChem (CID 9427484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).