2-bromo-1-ethenyl-3-nitrobenzene

C8H6BrNO2 — CID 18368884

IUPAC2-bromo-1-ethenyl-3-nitrobenzene
SMILESC=Cc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C8H6BrNO2/c1-2-6-4-3-5-7(8(6)9)10(11)12/h2-5H,1H2
InChIKeyPKLQUHPWGGLMJF-UHFFFAOYSA-N
MW228.04 g/mol
LogP3.00
Rot. Bonds2

About 2-bromo-1-ethenyl-3-nitrobenzene

2-bromo-1-ethenyl-3-nitrobenzene (PubChem CID 18368884) has the molecular formula C8H6BrNO2 and a molecular weight of 228.04 g/mol. Its IUPAC name is 2-bromo-1-ethenyl-3-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1-ethenyl-3-nitrobenzene
PubChem CID18368884
Molecular FormulaC8H6BrNO2
Molecular Weight228.04 g/mol
Exact Mass226.96
IUPAC Name2-bromo-1-ethenyl-3-nitrobenzene
SMILESC=Cc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C8H6BrNO2/c1-2-6-4-3-5-7(8(6)9)10(11)12/h2-5H,1H2
InChIKeyPKLQUHPWGGLMJF-UHFFFAOYSA-N
XLogP3.00
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.04
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-ethenyl-3-nitrobenzene?
The IUPAC name of 2-bromo-1-ethenyl-3-nitrobenzene (CID 18368884) is 2-bromo-1-ethenyl-3-nitrobenzene.
What is the SMILES notation for 2-bromo-1-ethenyl-3-nitrobenzene?
The canonical SMILES for 2-bromo-1-ethenyl-3-nitrobenzene is C=Cc1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-bromo-1-ethenyl-3-nitrobenzene?
The InChIKey is PKLQUHPWGGLMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2/c1-2-6-4-3-5-7(8(6)9)10(11)12/h2-5H,1H2.
What are the key properties of 2-bromo-1-ethenyl-3-nitrobenzene?
2-bromo-1-ethenyl-3-nitrobenzene has a molecular weight of 228.04 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-ethenyl-3-nitrobenzene is sourced from PubChem (CID 18368884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).