3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one

C21H28N2O4 — CID 162722532

IUPAC3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one
SMILESCC.CC.Cc1ccc2c(c1)oc(=O)n2C.Cc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C9H9NO2.C8H7NO2.2C2H6/c1-6-3-4-7-8(5-6)12-9(11)10(7)2;1-5-2-3-7-6(4-5)9-8(10)11-7;2*1-2/h3-5H,1-2H3;2-4H,1H3,(H,9,10);2*1-2H3
InChIKeyXQDPWTJFJHIWIF-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.92
Rot. Bonds

About 3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one

3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one (PubChem CID 162722532) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one
PubChem CID162722532
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one
SMILESCC.CC.Cc1ccc2c(c1)oc(=O)n2C.Cc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C9H9NO2.C8H7NO2.2C2H6/c1-6-3-4-7-8(5-6)12-9(11)10(7)2;1-5-2-3-7-6(4-5)9-8(10)11-7;2*1-2/h3-5H,1-2H3;2-4H,1H3,(H,9,10);2*1-2H3
InChIKeyXQDPWTJFJHIWIF-UHFFFAOYSA-N
XLogP4.92
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
hexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen
CID 143330462
3,5-dimethyl-1,3-benzoxazol-2-one;methane
CID 160664134
5-(2,5-dimethylphenyl)-3H-1,3-benzoxazol-2-one
CID 82084268
5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one
CID 116856803
3,6-dimethyl-1H-benzimidazol-2-one;molecular hydrogen
CID 144928816
4,7-dimethyl-1H-quinoxaline-2,3-dione
CID 18788081
3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one
CID 134527822
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;1,3,5-trimethylbenzimidazol-2-one
CID 159181330
3-(2-aminoethyl)-6-methyl-1,3-benzoxazol-2-one
CID 54013052
3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one
CID 159375916

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one (CID 162722532) is 3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one is CC.CC.Cc1ccc2c(c1)oc(=O)n2C.Cc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one?
The InChIKey is XQDPWTJFJHIWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2.C8H7NO2.2C2H6/c1-6-3-4-7-8(5-6)12-9(11)10(7)2;1-5-2-3-7-6(4-5)9-8(10)11-7;2*1-2/h3-5H,1-2H3;2-4H,1H3,(H,9,10);2*1-2H3.
What are the key properties of 3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one?
3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one has a molecular weight of 372.47 g/mol, XLogP of 4.92, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 162722532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).