6-chloro-2-(chloromethyl)-1,3-benzoxazole

C8H5Cl2NO — CID 16767389

IUPAC6-chloro-2-(chloromethyl)-1,3-benzoxazole
SMILESClCc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C8H5Cl2NO/c9-4-8-11-6-2-1-5(10)3-7(6)12-8/h1-3H,4H2
InChIKeyLWFVLQNVCIBMRB-UHFFFAOYSA-N
MW202.04 g/mol
LogP3.22
Rot. Bonds1

About 6-chloro-2-(chloromethyl)-1,3-benzoxazole

6-chloro-2-(chloromethyl)-1,3-benzoxazole (PubChem CID 16767389) has the molecular formula C8H5Cl2NO and a molecular weight of 202.04 g/mol. Its IUPAC name is 6-chloro-2-(chloromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-chloro-2-(chloromethyl)-1,3-benzoxazole
PubChem CID16767389
Molecular FormulaC8H5Cl2NO
Molecular Weight202.04 g/mol
Exact Mass200.97
IUPAC Name6-chloro-2-(chloromethyl)-1,3-benzoxazole
SMILESClCc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C8H5Cl2NO/c9-4-8-11-6-2-1-5(10)3-7(6)12-8/h1-3H,4H2
InChIKeyLWFVLQNVCIBMRB-UHFFFAOYSA-N
XLogP3.22
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.04
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(chloromethyl)-1,3-benzoxazole?
The IUPAC name of 6-chloro-2-(chloromethyl)-1,3-benzoxazole (CID 16767389) is 6-chloro-2-(chloromethyl)-1,3-benzoxazole.
What is the SMILES notation for 6-chloro-2-(chloromethyl)-1,3-benzoxazole?
The canonical SMILES for 6-chloro-2-(chloromethyl)-1,3-benzoxazole is ClCc1nc2ccc(Cl)cc2o1.
What is the InChIKey of 6-chloro-2-(chloromethyl)-1,3-benzoxazole?
The InChIKey is LWFVLQNVCIBMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO/c9-4-8-11-6-2-1-5(10)3-7(6)12-8/h1-3H,4H2.
What are the key properties of 6-chloro-2-(chloromethyl)-1,3-benzoxazole?
6-chloro-2-(chloromethyl)-1,3-benzoxazole has a molecular weight of 202.04 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(chloromethyl)-1,3-benzoxazole is sourced from PubChem (CID 16767389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).