4-bromo-7-nitro-1,3-benzodioxole

C7H4BrNO4 — CID 167014546

IUPAC4-bromo-7-nitro-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccc(Br)c2c1OCO2
InChIInChI=1S/C7H4BrNO4/c8-4-1-2-5(9(10)11)7-6(4)12-3-13-7/h1-2H,3H2
InChIKeyNYVKKJCWYPUNPJ-UHFFFAOYSA-N
MW246.02 g/mol
LogP2.09
Rot. Bonds1

About 4-bromo-7-nitro-1,3-benzodioxole

4-bromo-7-nitro-1,3-benzodioxole (PubChem CID 167014546) has the molecular formula C7H4BrNO4 and a molecular weight of 246.02 g/mol. Its IUPAC name is 4-bromo-7-nitro-1,3-benzodioxole.

Molecular Properties

Compound Name4-bromo-7-nitro-1,3-benzodioxole
PubChem CID167014546
Molecular FormulaC7H4BrNO4
Molecular Weight246.02 g/mol
Exact Mass244.93
IUPAC Name4-bromo-7-nitro-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccc(Br)c2c1OCO2
InChIInChI=1S/C7H4BrNO4/c8-4-1-2-5(9(10)11)7-6(4)12-3-13-7/h1-2H,3H2
InChIKeyNYVKKJCWYPUNPJ-UHFFFAOYSA-N
XLogP2.09
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.02
LogP ≤ 52.09
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

4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole
CID 69061230
4,5-dinitro-1,3-benzodioxole
CID 3723425
(4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 171252428
7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole
CID 59176027
7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde
CID 59176011
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline
CID 79753840
6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride
CID 172969836
6-bromo-2-fluoro-3-nitrobenzenethiol
CID 130730617
6-bromo-2-methyl-3-nitrophenol
CID 130927076
2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117481526
1-bromo-2-nitrobenzene
CID 158366116
6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole
CID 158841753

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-nitro-1,3-benzodioxole?
The IUPAC name of 4-bromo-7-nitro-1,3-benzodioxole (CID 167014546) is 4-bromo-7-nitro-1,3-benzodioxole.
What is the SMILES notation for 4-bromo-7-nitro-1,3-benzodioxole?
The canonical SMILES for 4-bromo-7-nitro-1,3-benzodioxole is O=[N+]([O-])c1ccc(Br)c2c1OCO2.
What is the InChIKey of 4-bromo-7-nitro-1,3-benzodioxole?
The InChIKey is NYVKKJCWYPUNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNO4/c8-4-1-2-5(9(10)11)7-6(4)12-3-13-7/h1-2H,3H2.
What are the key properties of 4-bromo-7-nitro-1,3-benzodioxole?
4-bromo-7-nitro-1,3-benzodioxole has a molecular weight of 246.02 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-nitro-1,3-benzodioxole is sourced from PubChem (CID 167014546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).