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

C17H13ClN2O5 — CID 9400891

IUPAC(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN2O5/c18-14-8-11(9-15-17(14)25-7-6-24-15)4-5-16(21)19-12-2-1-3-13(10-12)20(22)23/h1-5,8-10H,6-7H2,(H,19,21)/b5-4+
InChIKeyWSHMEFWQYDREQK-SNAWJCMRSA-N
MW360.75 g/mol
LogP3.67
Rot. Bonds4

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

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 9400891) has the molecular formula C17H13ClN2O5 and a molecular weight of 360.75 g/mol. Its IUPAC name is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID9400891
Molecular FormulaC17H13ClN2O5
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN2O5/c18-14-8-11(9-15-17(14)25-7-6-24-15)4-5-16(21)19-12-2-1-3-13(10-12)20(22)23/h1-5,8-10H,6-7H2,(H,19,21)/b5-4+
InChIKeyWSHMEFWQYDREQK-SNAWJCMRSA-N
XLogP3.67
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(3-fluorophenyl)prop-2-enamide
CID 9402596
(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-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 9027434
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072513
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enamide
CID 55610316
3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 24506433
(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 26712426
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-nitrophenyl)urea
CID 27733728
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
3-(2,4-dichlorophenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5185153
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 30454737

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide (CID 9400891) is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is WSHMEFWQYDREQK-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H13ClN2O5/c18-14-8-11(9-15-17(14)25-7-6-24-15)4-5-16(21)19-12-2-1-3-13(10-12)20(22)23/h1-5,8-10H,6-7H2,(H,19,21)/b5-4+.
What are the key properties of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide?
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 360.75 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 9400891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).