1-(1-bromoethyl)-4-nitrobenzene

C8H8BrNO2 — CID 11020679

IUPAC1-(1-bromoethyl)-4-nitrobenzene
SMILESCC(Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8BrNO2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,1H3
InChIKeyLLTKPPRBFXTUKH-UHFFFAOYSA-N
MW230.06 g/mol
LogP3.05
Rot. Bonds2

About 1-(1-bromoethyl)-4-nitrobenzene

1-(1-bromoethyl)-4-nitrobenzene (PubChem CID 11020679) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 1-(1-bromoethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-4-nitrobenzene
PubChem CID11020679
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name1-(1-bromoethyl)-4-nitrobenzene
SMILESCC(Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8BrNO2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,1H3
InChIKeyLLTKPPRBFXTUKH-UHFFFAOYSA-N
XLogP3.05
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-bromoethyl)-4-nitrobenzene with MolForge

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

Launch Full Analysis

Related Compounds

CID 6944
CID 6944
CID 7422
CID 7422
CID 7114
CID 7114
CID 7473
CID 7473
CID 66011
CID 66011
CID 7440
CID 7440
CID 6991
CID 6991
CID 68386
CID 68386
CID 639659
CID 639659
CID 69776
CID 69776
CID 77568
CID 77568
CID 79266
CID 79266

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-4-nitrobenzene?
The IUPAC name of 1-(1-bromoethyl)-4-nitrobenzene (CID 11020679) is 1-(1-bromoethyl)-4-nitrobenzene.
What is the SMILES notation for 1-(1-bromoethyl)-4-nitrobenzene?
The canonical SMILES for 1-(1-bromoethyl)-4-nitrobenzene is CC(Br)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1-bromoethyl)-4-nitrobenzene?
The InChIKey is LLTKPPRBFXTUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,1H3.
What are the key properties of 1-(1-bromoethyl)-4-nitrobenzene?
1-(1-bromoethyl)-4-nitrobenzene has a molecular weight of 230.06 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-4-nitrobenzene is sourced from PubChem (CID 11020679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).