6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole

C11H12ClNO — CID 82230552

IUPAC6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole
SMILESCc1cc2nc(C(C)C)oc2cc1Cl
InChIInChI=1S/C11H12ClNO/c1-6(2)11-13-9-4-7(3)8(12)5-10(9)14-11/h4-6H,1-3H3
InChIKeyZHKXBONRABLHLG-UHFFFAOYSA-N
MW209.68 g/mol
LogP3.91
Rot. Bonds1

About 6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole

6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole (PubChem CID 82230552) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole
PubChem CID82230552
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole
SMILESCc1cc2nc(C(C)C)oc2cc1Cl
InChIInChI=1S/C11H12ClNO/c1-6(2)11-13-9-4-7(3)8(12)5-10(9)14-11/h4-6H,1-3H3
InChIKeyZHKXBONRABLHLG-UHFFFAOYSA-N
XLogP3.91
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole (CID 82230552) is 6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole is Cc1cc2nc(C(C)C)oc2cc1Cl.
What is the InChIKey of 6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole?
The InChIKey is ZHKXBONRABLHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-6(2)11-13-9-4-7(3)8(12)5-10(9)14-11/h4-6H,1-3H3.
What are the key properties of 6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole?
6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole has a molecular weight of 209.68 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 82230552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).