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

C8H6BrNO2 — CID 6433494

IUPAC[(E)-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-VURMDHGXSA-N
MW228.05 g/mol
LogP2.66
Rot. Bonds2

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

[(E)-2-bromo-2-nitroethenyl]benzene (PubChem CID 6433494) has the molecular formula C8H6BrNO2 and a molecular weight of 228.05 g/mol. Its IUPAC name is [(E)-2-bromo-2-nitroethenyl]benzene.

Molecular Properties

Compound Name[(E)-2-bromo-2-nitroethenyl]benzene
PubChem CID6433494
Molecular FormulaC8H6BrNO2
Molecular Weight228.05 g/mol
Exact Mass226.96
IUPAC Name[(E)-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-VURMDHGXSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-bromo-2-nitroethenyl]benzene?
The IUPAC name of [(E)-2-bromo-2-nitroethenyl]benzene (CID 6433494) is [(E)-2-bromo-2-nitroethenyl]benzene.
What is the SMILES notation for [(E)-2-bromo-2-nitroethenyl]benzene?
The canonical SMILES for [(E)-2-bromo-2-nitroethenyl]benzene is O=[N+]([O-])/C(Br)=C\c1ccccc1.
What is the InChIKey of [(E)-2-bromo-2-nitroethenyl]benzene?
The InChIKey is SKDNDVDHYMEGNJ-VURMDHGXSA-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 [(E)-2-bromo-2-nitroethenyl]benzene?
[(E)-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 [(E)-2-bromo-2-nitroethenyl]benzene is sourced from PubChem (CID 6433494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).