(2-bromo-2-nitroethenyl)benzene

C8H6BrNO2 — CID 23555

IUPAC(2-bromo-2-nitroethenyl)benzene
SMILESO=[N+]([O-])C(Br)=Cc1ccccc1
InChIInChI=1S/C8H6BrNO2/c9-8(10(11)12)6-7-4-2-1-3-5-7/h1-6H
InChIKeySKDNDVDHYMEGNJ-UHFFFAOYSA-N
MW228.05 g/mol
LogP2.66
Rot. Bonds2

About (2-bromo-2-nitroethenyl)benzene

(2-bromo-2-nitroethenyl)benzene (PubChem CID 23555) has the molecular formula C8H6BrNO2 and a molecular weight of 228.05 g/mol. Its IUPAC name is (2-bromo-2-nitroethenyl)benzene.

Molecular Properties

Compound Name(2-bromo-2-nitroethenyl)benzene
PubChem CID23555
Molecular FormulaC8H6BrNO2
Molecular Weight228.05 g/mol
Exact Mass226.96
IUPAC Name(2-bromo-2-nitroethenyl)benzene
SMILESO=[N+]([O-])C(Br)=Cc1ccccc1
InChIInChI=1S/C8H6BrNO2/c9-8(10(11)12)6-7-4-2-1-3-5-7/h1-6H
InChIKeySKDNDVDHYMEGNJ-UHFFFAOYSA-N
XLogP2.66
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.05
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-bromo-2-nitroethenyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromo-2-nitroethenyl)benzene?
The IUPAC name of (2-bromo-2-nitroethenyl)benzene (CID 23555) is (2-bromo-2-nitroethenyl)benzene.
What is the SMILES notation for (2-bromo-2-nitroethenyl)benzene?
The canonical SMILES for (2-bromo-2-nitroethenyl)benzene is O=[N+]([O-])C(Br)=Cc1ccccc1.
What is the InChIKey of (2-bromo-2-nitroethenyl)benzene?
The InChIKey is SKDNDVDHYMEGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2/c9-8(10(11)12)6-7-4-2-1-3-5-7/h1-6H.
What are the key properties of (2-bromo-2-nitroethenyl)benzene?
(2-bromo-2-nitroethenyl)benzene has a molecular weight of 228.05 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2-nitroethenyl)benzene is sourced from PubChem (CID 23555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).