4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene

C8H6ClNO2 — CID 89083416

IUPAC4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene
SMILESO=[N+]([O-])C1=CC2=CC(C=C1Cl)C2
InChIInChI=1S/C8H6ClNO2/c9-7-3-5-1-6(2-5)4-8(7)10(11)12/h1,3-5H,2H2
InChIKeyFJDFNJMYYSQVDB-UHFFFAOYSA-N
MW183.59 g/mol
LogP2.23
Rot. Bonds1

About 4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene

4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene (PubChem CID 89083416) has the molecular formula C8H6ClNO2 and a molecular weight of 183.59 g/mol. Its IUPAC name is 4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene.

Molecular Properties

Compound Name4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene
PubChem CID89083416
Molecular FormulaC8H6ClNO2
Molecular Weight183.59 g/mol
Exact Mass183.01
IUPAC Name4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene
SMILESO=[N+]([O-])C1=CC2=CC(C=C1Cl)C2
InChIInChI=1S/C8H6ClNO2/c9-7-3-5-1-6(2-5)4-8(7)10(11)12/h1,3-5H,2H2
InChIKeyFJDFNJMYYSQVDB-UHFFFAOYSA-N
XLogP2.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.59
LogP ≤ 52.23
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 4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene 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 4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene?
The IUPAC name of 4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene (CID 89083416) is 4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene.
What is the SMILES notation for 4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene?
The canonical SMILES for 4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene is O=[N+]([O-])C1=CC2=CC(C=C1Cl)C2.
What is the InChIKey of 4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene?
The InChIKey is FJDFNJMYYSQVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2/c9-7-3-5-1-6(2-5)4-8(7)10(11)12/h1,3-5H,2H2.
What are the key properties of 4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene?
4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene has a molecular weight of 183.59 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene is sourced from PubChem (CID 89083416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).