1-bromo-4-(2-nitroethyl)benzene

C8H8BrNO2 — CID 11183809

IUPAC1-bromo-4-(2-nitroethyl)benzene
SMILESO=[N+]([O-])CCc1ccc(Br)cc1
InChIInChI=1S/C8H8BrNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-4H,5-6H2
InChIKeyLGJIRZABHAPNNL-UHFFFAOYSA-N
MW230.06 g/mol
LogP2.27
Rot. Bonds3

About 1-bromo-4-(2-nitroethyl)benzene

1-bromo-4-(2-nitroethyl)benzene (PubChem CID 11183809) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 1-bromo-4-(2-nitroethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-nitroethyl)benzene
PubChem CID11183809
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name1-bromo-4-(2-nitroethyl)benzene
SMILESO=[N+]([O-])CCc1ccc(Br)cc1
InChIInChI=1S/C8H8BrNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-4H,5-6H2
InChIKeyLGJIRZABHAPNNL-UHFFFAOYSA-N
XLogP2.27
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 52.27
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'}

Analyze 1-bromo-4-(2-nitroethyl)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 1-bromo-4-(2-nitroethyl)benzene?
The IUPAC name of 1-bromo-4-(2-nitroethyl)benzene (CID 11183809) is 1-bromo-4-(2-nitroethyl)benzene.
What is the SMILES notation for 1-bromo-4-(2-nitroethyl)benzene?
The canonical SMILES for 1-bromo-4-(2-nitroethyl)benzene is O=[N+]([O-])CCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2-nitroethyl)benzene?
The InChIKey is LGJIRZABHAPNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-4H,5-6H2.
What are the key properties of 1-bromo-4-(2-nitroethyl)benzene?
1-bromo-4-(2-nitroethyl)benzene has a molecular weight of 230.06 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-nitroethyl)benzene is sourced from PubChem (CID 11183809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).