6,7-dimethoxy-3-propan-2-yl-1,2-benzoxazole

C12H15NO3 — CID 142014724

IUPAC6,7-dimethoxy-3-propan-2-yl-1,2-benzoxazole
SMILESCOc1ccc2c(C(C)C)noc2c1OC
InChIInChI=1S/C12H15NO3/c1-7(2)10-8-5-6-9(14-3)12(15-4)11(8)16-13-10/h5-7H,1-4H3
InChIKeyKEBPJEBHQLTWIH-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.97
Rot. Bonds3

About 6,7-dimethoxy-3-propan-2-yl-1,2-benzoxazole

6,7-dimethoxy-3-propan-2-yl-1,2-benzoxazole (PubChem CID 142014724) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 6,7-dimethoxy-3-propan-2-yl-1,2-benzoxazole.

Molecular Properties

Compound Name6,7-dimethoxy-3-propan-2-yl-1,2-benzoxazole
PubChem CID142014724
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name6,7-dimethoxy-3-propan-2-yl-1,2-benzoxazole
SMILESCOc1ccc2c(C(C)C)noc2c1OC
InChIInChI=1S/C12H15NO3/c1-7(2)10-8-5-6-9(14-3)12(15-4)11(8)16-13-10/h5-7H,1-4H3
InChIKeyKEBPJEBHQLTWIH-UHFFFAOYSA-N
XLogP2.97
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-propan-2-yl-1,2-benzoxazole?
The IUPAC name of 6,7-dimethoxy-3-propan-2-yl-1,2-benzoxazole (CID 142014724) is 6,7-dimethoxy-3-propan-2-yl-1,2-benzoxazole.
What is the SMILES notation for 6,7-dimethoxy-3-propan-2-yl-1,2-benzoxazole?
The canonical SMILES for 6,7-dimethoxy-3-propan-2-yl-1,2-benzoxazole is COc1ccc2c(C(C)C)noc2c1OC.
What is the InChIKey of 6,7-dimethoxy-3-propan-2-yl-1,2-benzoxazole?
The InChIKey is KEBPJEBHQLTWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-7(2)10-8-5-6-9(14-3)12(15-4)11(8)16-13-10/h5-7H,1-4H3.
What are the key properties of 6,7-dimethoxy-3-propan-2-yl-1,2-benzoxazole?
6,7-dimethoxy-3-propan-2-yl-1,2-benzoxazole has a molecular weight of 221.26 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-propan-2-yl-1,2-benzoxazole is sourced from PubChem (CID 142014724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).