5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole

C13H17NO3 — CID 82231715

IUPAC5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole
SMILESCOc1cc2nc(CC(C)C)oc2cc1OC
InChIInChI=1S/C13H17NO3/c1-8(2)5-13-14-9-6-11(15-3)12(16-4)7-10(9)17-13/h6-8H,5H2,1-4H3
InChIKeyXLVXFMFQYGHGBH-UHFFFAOYSA-N
MW235.28 g/mol
LogP3.04
Rot. Bonds4

About 5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole

5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole (PubChem CID 82231715) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole
PubChem CID82231715
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole
SMILESCOc1cc2nc(CC(C)C)oc2cc1OC
InChIInChI=1S/C13H17NO3/c1-8(2)5-13-14-9-6-11(15-3)12(16-4)7-10(9)17-13/h6-8H,5H2,1-4H3
InChIKeyXLVXFMFQYGHGBH-UHFFFAOYSA-N
XLogP3.04
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-5-methoxy-2-(methoxymethyl)-1,3-benzoxazole
CID 168977711
1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone
CID 82285127
2-methyl-1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]propan-1-one
CID 82294744
2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride
CID 82358036
N-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]propan-2-amine
CID 102696419
2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 168978098
2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459213
2-(2-methylpropyl)-5-piperazin-1-yl-1,3-benzoxazole
CID 82232893
2-methoxy-5-(2-methylpropyl)-1,3-benzoxazole
CID 59731320
2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole
CID 177208287
N-(1,3-benzoxazol-2-ylmethyl)-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine
CID 84598099
(6-methoxy-1,3-benzoxazol-2-yl)methanol
CID 130837155

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole?
The IUPAC name of 5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole (CID 82231715) is 5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole.
What is the SMILES notation for 5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole?
The canonical SMILES for 5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole is COc1cc2nc(CC(C)C)oc2cc1OC.
What is the InChIKey of 5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole?
The InChIKey is XLVXFMFQYGHGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(2)5-13-14-9-6-11(15-3)12(16-4)7-10(9)17-13/h6-8H,5H2,1-4H3.
What are the key properties of 5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole?
5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole has a molecular weight of 235.28 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole is sourced from PubChem (CID 82231715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).