(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one

C17H13NO5 — CID 5341256

IUPAC(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13NO5/c19-15(6-4-12-2-1-3-14(10-12)18(20)21)13-5-7-16-17(11-13)23-9-8-22-16/h1-7,10-11H,8-9H2/b6-4+
InChIKeyKKTASDANKZZOIJ-GQCTYLIASA-N
MW311.29 g/mol
LogP3.26
Rot. Bonds4

About (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 5341256) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID5341256
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13NO5/c19-15(6-4-12-2-1-3-14(10-12)18(20)21)13-5-7-16-17(11-13)23-9-8-22-16/h1-7,10-11H,8-9H2/b6-4+
InChIKeyKKTASDANKZZOIJ-GQCTYLIASA-N
XLogP3.26
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
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

3-(1,3-Benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 5383850
(2-Fluorophenyl)(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 2988193
1-(3-Nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5346492
(E)-3-(3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5730821
(E)-3-(4-Methoxy-3-nitro-phenyl)-2-methyl-1-(3,4,5-trimethoxy-phenyl)-propenone
CID 10157011
4-[2-(4-Nitrophenoxy)ethoxy]benzaldehyde
CID 5018629
(E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6242748
3'-Nitroflavanone
CID 10084425
(E)-3-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10309266
1-(7-Nitro-2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone
CID 2754504
3-Methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 2063446
[2-(4,5-Dimethoxy-2-nitrophenyl)cyclopent-1-en-1-yl](3,4-dimethoxyphenyl)methanone (19)
CID 118987422

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 5341256) is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is KKTASDANKZZOIJ-GQCTYLIASA-N. The full InChI is InChI=1S/C17H13NO5/c19-15(6-4-12-2-1-3-14(10-12)18(20)21)13-5-7-16-17(11-13)23-9-8-22-16/h1-7,10-11H,8-9H2/b6-4+.
What are the key properties of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 311.29 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 5341256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).