2-chloro-1-ethyl-4-nitrobenzene

C8H8ClNO2 — CID 4113449

IUPAC2-chloro-1-ethyl-4-nitrobenzene
SMILESCCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H8ClNO2/c1-2-6-3-4-7(10(11)12)5-8(6)9/h3-5H,2H2,1H3
InChIKeyYOIYZHDXMDAXOA-UHFFFAOYSA-N
MW185.61 g/mol
LogP2.81
Rot. Bonds2

About 2-chloro-1-ethyl-4-nitrobenzene

2-chloro-1-ethyl-4-nitrobenzene (PubChem CID 4113449) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is 2-chloro-1-ethyl-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-ethyl-4-nitrobenzene
PubChem CID4113449
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name2-chloro-1-ethyl-4-nitrobenzene
SMILESCCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H8ClNO2/c1-2-6-3-4-7(10(11)12)5-8(6)9/h3-5H,2H2,1H3
InChIKeyYOIYZHDXMDAXOA-UHFFFAOYSA-N
XLogP2.81
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 52.81
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 2-chloro-1-ethyl-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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethyl-4-nitrobenzene?
The IUPAC name of 2-chloro-1-ethyl-4-nitrobenzene (CID 4113449) is 2-chloro-1-ethyl-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-ethyl-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-ethyl-4-nitrobenzene is CCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-1-ethyl-4-nitrobenzene?
The InChIKey is YOIYZHDXMDAXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-2-6-3-4-7(10(11)12)5-8(6)9/h3-5H,2H2,1H3.
What are the key properties of 2-chloro-1-ethyl-4-nitrobenzene?
2-chloro-1-ethyl-4-nitrobenzene has a molecular weight of 185.61 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethyl-4-nitrobenzene is sourced from PubChem (CID 4113449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).