[(Z)-2-bromo-2-nitroethenyl]benzene

C8H6BrNO2 — CID 6508331

IUPAC[(Z)-2-bromo-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C(Br)=C/c1ccccc1
InChIInChI=1S/C8H6BrNO2/c9-8(10(11)12)6-7-4-2-1-3-5-7/h1-6H/b8-6+
InChIKeySKDNDVDHYMEGNJ-SOFGYWHQSA-N
MW228.05 g/mol
LogP2.66
Rot. Bonds2

About [(Z)-2-bromo-2-nitroethenyl]benzene

[(Z)-2-bromo-2-nitroethenyl]benzene (PubChem CID 6508331) has the molecular formula C8H6BrNO2 and a molecular weight of 228.05 g/mol. Its IUPAC name is [(Z)-2-bromo-2-nitroethenyl]benzene.

Molecular Properties

Compound Name[(Z)-2-bromo-2-nitroethenyl]benzene
PubChem CID6508331
Molecular FormulaC8H6BrNO2
Molecular Weight228.05 g/mol
Exact Mass226.96
IUPAC Name[(Z)-2-bromo-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C(Br)=C/c1ccccc1
InChIInChI=1S/C8H6BrNO2/c9-8(10(11)12)6-7-4-2-1-3-5-7/h1-6H/b8-6+
InChIKeySKDNDVDHYMEGNJ-SOFGYWHQSA-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 [(Z)-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 [(Z)-2-bromo-2-nitroethenyl]benzene?
The IUPAC name of [(Z)-2-bromo-2-nitroethenyl]benzene (CID 6508331) is [(Z)-2-bromo-2-nitroethenyl]benzene.
What is the SMILES notation for [(Z)-2-bromo-2-nitroethenyl]benzene?
The canonical SMILES for [(Z)-2-bromo-2-nitroethenyl]benzene is O=[N+]([O-])/C(Br)=C/c1ccccc1.
What is the InChIKey of [(Z)-2-bromo-2-nitroethenyl]benzene?
The InChIKey is SKDNDVDHYMEGNJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H6BrNO2/c9-8(10(11)12)6-7-4-2-1-3-5-7/h1-6H/b8-6+.
What are the key properties of [(Z)-2-bromo-2-nitroethenyl]benzene?
[(Z)-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 [(Z)-2-bromo-2-nitroethenyl]benzene is sourced from PubChem (CID 6508331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).