2-(3-bromo-5-nitrophenyl)-1,3-dioxolane

C9H8BrNO4 — CID 121228647

IUPAC2-(3-bromo-5-nitrophenyl)-1,3-dioxolane
SMILESO=[N+]([O-])c1cc(Br)cc(C2OCCO2)c1
InChIInChI=1S/C9H8BrNO4/c10-7-3-6(9-14-1-2-15-9)4-8(5-7)11(12)13/h3-5,9H,1-2H2
InChIKeyHJDQZMGUPYCUSP-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.40
Rot. Bonds2

About 2-(3-bromo-5-nitrophenyl)-1,3-dioxolane

2-(3-bromo-5-nitrophenyl)-1,3-dioxolane (PubChem CID 121228647) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is 2-(3-bromo-5-nitrophenyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-(3-bromo-5-nitrophenyl)-1,3-dioxolane
PubChem CID121228647
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Name2-(3-bromo-5-nitrophenyl)-1,3-dioxolane
SMILESO=[N+]([O-])c1cc(Br)cc(C2OCCO2)c1
InChIInChI=1S/C9H8BrNO4/c10-7-3-6(9-14-1-2-15-9)4-8(5-7)11(12)13/h3-5,9H,1-2H2
InChIKeyHJDQZMGUPYCUSP-UHFFFAOYSA-N
XLogP2.40
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane
CID 86166640
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
2-(3-bromo-5-methoxyphenyl)-1,3-dioxolane
CID 138376231
N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 103350805
1,2-bis(3-bromo-5-nitrophenyl)hydrazine
CID 176582999
3-bromo-5-nitroaniline;hydrochloride
CID 112756585
4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106133530
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 103350892
2-chloro-5-(1,3-dioxolan-2-yl)-3-nitropyridine
CID 118585912
(2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane
CID 786807
aniline;1-bromo-3,5-dinitrobenzene
CID 175293083
7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole
CID 59176027

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-nitrophenyl)-1,3-dioxolane?
The IUPAC name of 2-(3-bromo-5-nitrophenyl)-1,3-dioxolane (CID 121228647) is 2-(3-bromo-5-nitrophenyl)-1,3-dioxolane.
What is the SMILES notation for 2-(3-bromo-5-nitrophenyl)-1,3-dioxolane?
The canonical SMILES for 2-(3-bromo-5-nitrophenyl)-1,3-dioxolane is O=[N+]([O-])c1cc(Br)cc(C2OCCO2)c1.
What is the InChIKey of 2-(3-bromo-5-nitrophenyl)-1,3-dioxolane?
The InChIKey is HJDQZMGUPYCUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4/c10-7-3-6(9-14-1-2-15-9)4-8(5-7)11(12)13/h3-5,9H,1-2H2.
What are the key properties of 2-(3-bromo-5-nitrophenyl)-1,3-dioxolane?
2-(3-bromo-5-nitrophenyl)-1,3-dioxolane has a molecular weight of 274.07 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-nitrophenyl)-1,3-dioxolane is sourced from PubChem (CID 121228647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).