7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole

C10H8BrNO6 — CID 59176027

IUPAC7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole
SMILESO=[N+]([O-])c1c(C2OCCO2)cc(Br)c2c1OCO2
InChIInChI=1S/C10H8BrNO6/c11-6-3-5(10-15-1-2-16-10)7(12(13)14)9-8(6)17-4-18-9/h3,10H,1-2,4H2
InChIKeyOUGPEWOBKRQZOF-UHFFFAOYSA-N
MW318.08 g/mol
LogP2.13
Rot. Bonds2

About 7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole

7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole (PubChem CID 59176027) has the molecular formula C10H8BrNO6 and a molecular weight of 318.08 g/mol. Its IUPAC name is 7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole.

Molecular Properties

Compound Name7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole
PubChem CID59176027
Molecular FormulaC10H8BrNO6
Molecular Weight318.08 g/mol
Exact Mass316.95
IUPAC Name7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole
SMILESO=[N+]([O-])c1c(C2OCCO2)cc(Br)c2c1OCO2
InChIInChI=1S/C10H8BrNO6/c11-6-3-5(10-15-1-2-16-10)7(12(13)14)9-8(6)17-4-18-9/h3,10H,1-2,4H2
InChIKeyOUGPEWOBKRQZOF-UHFFFAOYSA-N
XLogP2.13
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.08
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde
CID 59176011
4-bromo-7-nitro-1,3-benzodioxole
CID 167014546
4,5-dinitro-1,3-benzodioxole
CID 3723425
2-(3-bromo-5-nitrophenyl)-1,3-dioxolane
CID 121228647
5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole
CID 118640946
(4S)-8-bromo-6-nitro-3,4-dihydro-2H-chromen-4-amine
CID 131600145
4-(1,3-dioxolan-2-yl)-5-methoxy-2-nitrophenol
CID 134226494
2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane
CID 177352354
7-bromo-5-nitro-2,3-dihydro-1-benzofuran
CID 18787034
6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole
CID 158841753
2-(2,6-difluoro-3-nitrophenyl)-1,3-dioxolane
CID 118095403
2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane
CID 162753158

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole?
The IUPAC name of 7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole (CID 59176027) is 7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole.
What is the SMILES notation for 7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole?
The canonical SMILES for 7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole is O=[N+]([O-])c1c(C2OCCO2)cc(Br)c2c1OCO2.
What is the InChIKey of 7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole?
The InChIKey is OUGPEWOBKRQZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO6/c11-6-3-5(10-15-1-2-16-10)7(12(13)14)9-8(6)17-4-18-9/h3,10H,1-2,4H2.
What are the key properties of 7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole?
7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole has a molecular weight of 318.08 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole is sourced from PubChem (CID 59176027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).