1,2-dichloro-3-(chloromethyl)benzene;zirconium

C7H4Cl3Zr- — CID 87866598

IUPAC1,2-dichloro-3-(chloromethyl)benzene;zirconium
SMILESCl[CH-]c1cccc(Cl)c1Cl.[Zr]
InChIInChI=1S/C7H4Cl3.Zr/c8-4-5-2-1-3-6(9)7(5)10;/h1-4H;/q-1;
InChIKeyKDSFSINTONLLBB-UHFFFAOYSA-N
MW285.69 g/mol
LogP3.74
Rot. Bonds1

About 1,2-dichloro-3-(chloromethyl)benzene;zirconium

1,2-dichloro-3-(chloromethyl)benzene;zirconium (PubChem CID 87866598) has the molecular formula C7H4Cl3Zr- and a molecular weight of 285.69 g/mol. Its IUPAC name is 1,2-dichloro-3-(chloromethyl)benzene;zirconium.

Molecular Properties

Compound Name1,2-dichloro-3-(chloromethyl)benzene;zirconium
PubChem CID87866598
Molecular FormulaC7H4Cl3Zr-
Molecular Weight285.69 g/mol
Exact Mass282.84
IUPAC Name1,2-dichloro-3-(chloromethyl)benzene;zirconium
SMILESCl[CH-]c1cccc(Cl)c1Cl.[Zr]
InChIInChI=1S/C7H4Cl3.Zr/c8-4-5-2-1-3-6(9)7(5)10;/h1-4H;/q-1;
InChIKeyKDSFSINTONLLBB-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2-dichloro-3-(chloromethyl)benzene;zirconium 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 1,2-dichloro-3-(chloromethyl)benzene;zirconium?
The IUPAC name of 1,2-dichloro-3-(chloromethyl)benzene;zirconium (CID 87866598) is 1,2-dichloro-3-(chloromethyl)benzene;zirconium.
What is the SMILES notation for 1,2-dichloro-3-(chloromethyl)benzene;zirconium?
The canonical SMILES for 1,2-dichloro-3-(chloromethyl)benzene;zirconium is Cl[CH-]c1cccc(Cl)c1Cl.[Zr].
What is the InChIKey of 1,2-dichloro-3-(chloromethyl)benzene;zirconium?
The InChIKey is KDSFSINTONLLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl3.Zr/c8-4-5-2-1-3-6(9)7(5)10;/h1-4H;/q-1;.
What are the key properties of 1,2-dichloro-3-(chloromethyl)benzene;zirconium?
1,2-dichloro-3-(chloromethyl)benzene;zirconium has a molecular weight of 285.69 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-(chloromethyl)benzene;zirconium is sourced from PubChem (CID 87866598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).