3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene

C8H6BrNO2 — CID 130836892

IUPAC3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene
SMILESO=[N+]([O-])c1cc2c(cc1Br)CC2
InChIInChI=1S/C8H6BrNO2/c9-7-3-5-1-2-6(5)4-8(7)10(11)12/h3-4H,1-2H2
InChIKeyGSFLCAMNCPTAFQ-UHFFFAOYSA-N
MW228.04 g/mol
LogP2.46
Rot. Bonds1

About 3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene

3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 130836892) has the molecular formula C8H6BrNO2 and a molecular weight of 228.04 g/mol. Its IUPAC name is 3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene
PubChem CID130836892
Molecular FormulaC8H6BrNO2
Molecular Weight228.04 g/mol
Exact Mass226.96
IUPAC Name3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene
SMILESO=[N+]([O-])c1cc2c(cc1Br)CC2
InChIInChI=1S/C8H6BrNO2/c9-7-3-5-1-2-6(5)4-8(7)10(11)12/h3-4H,1-2H2
InChIKeyGSFLCAMNCPTAFQ-UHFFFAOYSA-N
XLogP2.46
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.04
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran
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5-bromo-4,6-dinitro-2,3-dihydro-1H-indene
CID 12887052
1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine
CID 4166671
2,7-dibromo-3,8-dinitrodibenzofuran
CID 121009366
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1-bromo-4-chloro-2-nitrobenzene
CID 2794904

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene (CID 130836892) is 3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene is O=[N+]([O-])c1cc2c(cc1Br)CC2.
What is the InChIKey of 3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is GSFLCAMNCPTAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2/c9-7-3-5-1-2-6(5)4-8(7)10(11)12/h3-4H,1-2H2.
What are the key properties of 3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene?
3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 228.04 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 130836892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).