5-chloro-2,6-dimethyl-1,3-benzoxazole

C9H8ClNO — CID 3642069

IUPAC5-chloro-2,6-dimethyl-1,3-benzoxazole
SMILESCc1nc2cc(Cl)c(C)cc2o1
InChIInChI=1S/C9H8ClNO/c1-5-3-9-8(4-7(5)10)11-6(2)12-9/h3-4H,1-2H3
InChIKeyMZVRZUMWXILVOE-UHFFFAOYSA-N
MW181.62 g/mol
LogP3.10
Rot. Bonds

About 5-chloro-2,6-dimethyl-1,3-benzoxazole

5-chloro-2,6-dimethyl-1,3-benzoxazole (PubChem CID 3642069) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 5-chloro-2,6-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2,6-dimethyl-1,3-benzoxazole
PubChem CID3642069
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name5-chloro-2,6-dimethyl-1,3-benzoxazole
SMILESCc1nc2cc(Cl)c(C)cc2o1
InChIInChI=1S/C9H8ClNO/c1-5-3-9-8(4-7(5)10)11-6(2)12-9/h3-4H,1-2H3
InChIKeyMZVRZUMWXILVOE-UHFFFAOYSA-N
XLogP3.10
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,6-dimethyl-1,3-benzoxazole?
The IUPAC name of 5-chloro-2,6-dimethyl-1,3-benzoxazole (CID 3642069) is 5-chloro-2,6-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2,6-dimethyl-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2,6-dimethyl-1,3-benzoxazole is Cc1nc2cc(Cl)c(C)cc2o1.
What is the InChIKey of 5-chloro-2,6-dimethyl-1,3-benzoxazole?
The InChIKey is MZVRZUMWXILVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c1-5-3-9-8(4-7(5)10)11-6(2)12-9/h3-4H,1-2H3.
What are the key properties of 5-chloro-2,6-dimethyl-1,3-benzoxazole?
5-chloro-2,6-dimethyl-1,3-benzoxazole has a molecular weight of 181.62 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,6-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 3642069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).