6-bromo-2-(2-chloroethyl)-1,3-benzoxazole

C9H7BrClNO — CID 118382707

IUPAC6-bromo-2-(2-chloroethyl)-1,3-benzoxazole
SMILESClCCc1nc2ccc(Br)cc2o1
InChIInChI=1S/C9H7BrClNO/c10-6-1-2-7-8(5-6)13-9(12-7)3-4-11/h1-2,5H,3-4H2
InChIKeyHQNXKQZUAHXPAP-UHFFFAOYSA-N
MW260.52 g/mol
LogP3.37
Rot. Bonds2

About 6-bromo-2-(2-chloroethyl)-1,3-benzoxazole

6-bromo-2-(2-chloroethyl)-1,3-benzoxazole (PubChem CID 118382707) has the molecular formula C9H7BrClNO and a molecular weight of 260.52 g/mol. Its IUPAC name is 6-bromo-2-(2-chloroethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-bromo-2-(2-chloroethyl)-1,3-benzoxazole
PubChem CID118382707
Molecular FormulaC9H7BrClNO
Molecular Weight260.52 g/mol
Exact Mass258.94
IUPAC Name6-bromo-2-(2-chloroethyl)-1,3-benzoxazole
SMILESClCCc1nc2ccc(Br)cc2o1
InChIInChI=1S/C9H7BrClNO/c10-6-1-2-7-8(5-6)13-9(12-7)3-4-11/h1-2,5H,3-4H2
InChIKeyHQNXKQZUAHXPAP-UHFFFAOYSA-N
XLogP3.37
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.52
LogP ≤ 53.37
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-bromo-2-(2-chloroethyl)-1,3-benzoxazole?
The IUPAC name of 6-bromo-2-(2-chloroethyl)-1,3-benzoxazole (CID 118382707) is 6-bromo-2-(2-chloroethyl)-1,3-benzoxazole.
What is the SMILES notation for 6-bromo-2-(2-chloroethyl)-1,3-benzoxazole?
The canonical SMILES for 6-bromo-2-(2-chloroethyl)-1,3-benzoxazole is ClCCc1nc2ccc(Br)cc2o1.
What is the InChIKey of 6-bromo-2-(2-chloroethyl)-1,3-benzoxazole?
The InChIKey is HQNXKQZUAHXPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO/c10-6-1-2-7-8(5-6)13-9(12-7)3-4-11/h1-2,5H,3-4H2.
What are the key properties of 6-bromo-2-(2-chloroethyl)-1,3-benzoxazole?
6-bromo-2-(2-chloroethyl)-1,3-benzoxazole has a molecular weight of 260.52 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-chloroethyl)-1,3-benzoxazole is sourced from PubChem (CID 118382707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).