3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium

C9H6Cl3N2+ — CID 14033019

IUPAC3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium
SMILESCc1cc([N+]#N)cc(C(Cl)=C(Cl)Cl)c1
InChIInChI=1S/C9H6Cl3N2/c1-5-2-6(8(10)9(11)12)4-7(3-5)14-13/h2-4H,1H3/q+1
InChIKeyYOLOGBOBKLXAPK-UHFFFAOYSA-N
MW248.52 g/mol
LogP4.82
Rot. Bonds1

About 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium

3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium (PubChem CID 14033019) has the molecular formula C9H6Cl3N2+ and a molecular weight of 248.52 g/mol. Its IUPAC name is 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium.

Molecular Properties

Compound Name3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium
PubChem CID14033019
Molecular FormulaC9H6Cl3N2+
Molecular Weight248.52 g/mol
Exact Mass246.96
IUPAC Name3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium
SMILESCc1cc([N+]#N)cc(C(Cl)=C(Cl)Cl)c1
InChIInChI=1S/C9H6Cl3N2/c1-5-2-6(8(10)9(11)12)4-7(3-5)14-13/h2-4H,1H3/q+1
InChIKeyYOLOGBOBKLXAPK-UHFFFAOYSA-N
XLogP4.82
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium?
The IUPAC name of 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium (CID 14033019) is 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium.
What is the SMILES notation for 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium?
The canonical SMILES for 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium is Cc1cc([N+]#N)cc(C(Cl)=C(Cl)Cl)c1.
What is the InChIKey of 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium?
The InChIKey is YOLOGBOBKLXAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3N2/c1-5-2-6(8(10)9(11)12)4-7(3-5)14-13/h2-4H,1H3/q+1.
What are the key properties of 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium?
3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium has a molecular weight of 248.52 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,2,2-trichloroethenyl)benzenediazonium is sourced from PubChem (CID 14033019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).