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

Name: 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₁₂ClNO — CID 118683714

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole
PubChem CID	118683714
Molecular Formula	C₁₁H₁₂ClNO
Molecular Weight	209.68 g/mol
Exact Mass	209.06
IUPAC Name	5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole
SMILES	Cc1cc2oc(C(C)C)nc2cc1Cl
InChI	InChI=1S/C11H12ClNO/c1-6(2)11-13-9-5-8(12)7(3)4-10(9)14-11/h4-6H,1-3H3
InChIKey	KNWKHTQVOQTCLV-UHFFFAOYSA-N
XLogP	3.91
TPSA	26.03 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	1
Heavy Atoms	14
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	209.68
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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).

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Sources

PubChem CID 118683714 — identifiers, structure, computed properties (public domain)

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