(E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one

C16H11NO5 — CID 7515227

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO5/c18-14(12-5-7-15-16(9-12)22-10-21-15)6-4-11-2-1-3-13(8-11)17(19)20/h1-9H,10H2/b6-4+
InChIKeyDXIFNBLJXZHOGP-GQCTYLIASA-N
MW297.27 g/mol
LogP3.22
Rot. Bonds4

About (E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 7515227) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID7515227
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO5/c18-14(12-5-7-15-16(9-12)22-10-21-15)6-4-11-2-1-3-13(8-11)17(19)20/h1-9H,10H2/b6-4+
InChIKeyDXIFNBLJXZHOGP-GQCTYLIASA-N
XLogP3.22
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.22
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

N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 840764
1-(1,3-Benzodioxol-5-YL)-3-(4-(4-nitrophenyl)-1-piperazinyl)-1-propanone
CID 4403716
1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one
CID 92022
3-(1,3-Benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 5383850
N'-[(1Z)-1-(3-nitrophenyl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 5391614
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5341256
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
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-dimethylaminophenyl)prop-2-en-1-one
CID 6211243
(E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6242748
(E)-3-(4-methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10309266

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 7515227) is (E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is DXIFNBLJXZHOGP-GQCTYLIASA-N. The full InChI is InChI=1S/C16H11NO5/c18-14(12-5-7-15-16(9-12)22-10-21-15)6-4-11-2-1-3-13(8-11)17(19)20/h1-9H,10H2/b6-4+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 297.27 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 7515227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).