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

C11H12ClNO — CID 118683714

IUPAC5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole
SMILESCc1cc2oc(C(C)C)nc2cc1Cl
InChIInChI=1S/C11H12ClNO/c1-6(2)11-13-9-5-8(12)7(3)4-10(9)14-11/h4-6H,1-3H3
InChIKeyKNWKHTQVOQTCLV-UHFFFAOYSA-N
MW209.68 g/mol
LogP3.91
Rot. Bonds1

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

5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole (PubChem CID 118683714) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole
PubChem CID118683714
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole
SMILESCc1cc2oc(C(C)C)nc2cc1Cl
InChIInChI=1S/C11H12ClNO/c1-6(2)11-13-9-5-8(12)7(3)4-10(9)14-11/h4-6H,1-3H3
InChIKeyKNWKHTQVOQTCLV-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 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole (CID 118683714) is 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole is Cc1cc2oc(C(C)C)nc2cc1Cl.
What is the InChIKey of 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole?
The InChIKey is KNWKHTQVOQTCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-6(2)11-13-9-5-8(12)7(3)4-10(9)14-11/h4-6H,1-3H3.
What are the key properties of 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole?
5-chloro-6-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 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 118683714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).