3-chloro-3-(4-chloro-3,5-dimethylphenoxy)diazirine

C9H8Cl2N2O — CID 11368230

IUPAC3-chloro-3-(4-chloro-3,5-dimethylphenoxy)diazirine
SMILESCc1cc(OC2(Cl)N=N2)cc(C)c1Cl
InChIInChI=1S/C9H8Cl2N2O/c1-5-3-7(4-6(2)8(5)10)14-9(11)12-13-9/h3-4H,1-2H3
InChIKeyWEGCPCYLQXWRQC-UHFFFAOYSA-N
MW231.08 g/mol
LogP3.65
Rot. Bonds2

About 3-chloro-3-(4-chloro-3,5-dimethylphenoxy)diazirine

3-chloro-3-(4-chloro-3,5-dimethylphenoxy)diazirine (PubChem CID 11368230) has the molecular formula C9H8Cl2N2O and a molecular weight of 231.08 g/mol. Its IUPAC name is 3-chloro-3-(4-chloro-3,5-dimethylphenoxy)diazirine.

Molecular Properties

Compound Name3-chloro-3-(4-chloro-3,5-dimethylphenoxy)diazirine
PubChem CID11368230
Molecular FormulaC9H8Cl2N2O
Molecular Weight231.08 g/mol
Exact Mass230.00
IUPAC Name3-chloro-3-(4-chloro-3,5-dimethylphenoxy)diazirine
SMILESCc1cc(OC2(Cl)N=N2)cc(C)c1Cl
InChIInChI=1S/C9H8Cl2N2O/c1-5-3-7(4-6(2)8(5)10)14-9(11)12-13-9/h3-4H,1-2H3
InChIKeyWEGCPCYLQXWRQC-UHFFFAOYSA-N
XLogP3.65
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(4-chloro-3,5-dimethylphenoxy)diazirine?
The IUPAC name of 3-chloro-3-(4-chloro-3,5-dimethylphenoxy)diazirine (CID 11368230) is 3-chloro-3-(4-chloro-3,5-dimethylphenoxy)diazirine.
What is the SMILES notation for 3-chloro-3-(4-chloro-3,5-dimethylphenoxy)diazirine?
The canonical SMILES for 3-chloro-3-(4-chloro-3,5-dimethylphenoxy)diazirine is Cc1cc(OC2(Cl)N=N2)cc(C)c1Cl.
What is the InChIKey of 3-chloro-3-(4-chloro-3,5-dimethylphenoxy)diazirine?
The InChIKey is WEGCPCYLQXWRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2O/c1-5-3-7(4-6(2)8(5)10)14-9(11)12-13-9/h3-4H,1-2H3.
What are the key properties of 3-chloro-3-(4-chloro-3,5-dimethylphenoxy)diazirine?
3-chloro-3-(4-chloro-3,5-dimethylphenoxy)diazirine has a molecular weight of 231.08 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(4-chloro-3,5-dimethylphenoxy)diazirine is sourced from PubChem (CID 11368230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).