3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one

C16H10BrNO5 — CID 2880704

IUPAC3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cc2c(cc1Br)OCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10BrNO5/c17-13-8-16-15(22-9-23-16)7-10(13)4-5-14(19)11-2-1-3-12(6-11)18(20)21/h1-8H,9H2
InChIKeyUTXOPTQSWOARRD-UHFFFAOYSA-N
MW376.16 g/mol
LogP3.98
Rot. Bonds4

About 3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one

3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 2880704) has the molecular formula C16H10BrNO5 and a molecular weight of 376.16 g/mol. Its IUPAC name is 3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
PubChem CID2880704
Molecular FormulaC16H10BrNO5
Molecular Weight376.16 g/mol
Exact Mass374.97
IUPAC Name3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cc2c(cc1Br)OCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10BrNO5/c17-13-8-16-15(22-9-23-16)7-10(13)4-5-14(19)11-2-1-3-12(6-11)18(20)21/h1-8H,9H2
InChIKeyUTXOPTQSWOARRD-UHFFFAOYSA-N
XLogP3.98
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.16
LogP ≤ 53.98
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-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964031
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 18076906
5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 5358632
(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-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8013758
3-(3,5-difluorophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2781616
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
(E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one
CID 19551069
(E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
CID 146468903
(E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 73292084
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560815

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one (CID 2880704) is 3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1cc2c(cc1Br)OCO2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is UTXOPTQSWOARRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO5/c17-13-8-16-15(22-9-23-16)7-10(13)4-5-14(19)11-2-1-3-12(6-11)18(20)21/h1-8H,9H2.
What are the key properties of 3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 376.16 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 2880704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).