7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole

C9H6BrCl2NO — CID 39097337

IUPAC7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole
SMILESClCCc1noc2c(Br)cc(Cl)cc12
InChIInChI=1S/C9H6BrCl2NO/c10-7-4-5(12)3-6-8(1-2-11)13-14-9(6)7/h3-4H,1-2H2
InChIKeySMBYZWPWUHDUKX-UHFFFAOYSA-N
MW294.96 g/mol
LogP4.03
Rot. Bonds2

About 7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole

7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole (PubChem CID 39097337) has the molecular formula C9H6BrCl2NO and a molecular weight of 294.96 g/mol. Its IUPAC name is 7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole
PubChem CID39097337
Molecular FormulaC9H6BrCl2NO
Molecular Weight294.96 g/mol
Exact Mass292.90
IUPAC Name7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole
SMILESClCCc1noc2c(Br)cc(Cl)cc12
InChIInChI=1S/C9H6BrCl2NO/c10-7-4-5(12)3-6-8(1-2-11)13-14-9(6)7/h3-4H,1-2H2
InChIKeySMBYZWPWUHDUKX-UHFFFAOYSA-N
XLogP4.03
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.96
LogP ≤ 54.03
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 7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole?
The IUPAC name of 7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole (CID 39097337) is 7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole.
What is the SMILES notation for 7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole?
The canonical SMILES for 7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole is ClCCc1noc2c(Br)cc(Cl)cc12.
What is the InChIKey of 7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole?
The InChIKey is SMBYZWPWUHDUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrCl2NO/c10-7-4-5(12)3-6-8(1-2-11)13-14-9(6)7/h3-4H,1-2H2.
What are the key properties of 7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole?
7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole has a molecular weight of 294.96 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-chloro-3-(2-chloroethyl)-1,2-benzoxazole is sourced from PubChem (CID 39097337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).