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

C12H21NO2 — CID 165131331

IUPACethane;3-methyl-5,6-dihydro-1,3-benzoxazol-2-one
SMILESCC.CC.Cn1c(=O)oc2c1=CCCC=2
InChIInChI=1S/C8H9NO2.2C2H6/c1-9-6-4-2-3-5-7(6)11-8(9)10;2*1-2/h4-5H,2-3H2,1H3;2*1-2H3
InChIKeyPZRANBYAIXBCSL-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.39
Rot. Bonds

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

ethane;3-methyl-5,6-dihydro-1,3-benzoxazol-2-one (PubChem CID 165131331) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethane;3-methyl-5,6-dihydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Nameethane;3-methyl-5,6-dihydro-1,3-benzoxazol-2-one
PubChem CID165131331
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethane;3-methyl-5,6-dihydro-1,3-benzoxazol-2-one
SMILESCC.CC.Cn1c(=O)oc2c1=CCCC=2
InChIInChI=1S/C8H9NO2.2C2H6/c1-9-6-4-2-3-5-7(6)11-8(9)10;2*1-2/h4-5H,2-3H2,1H3;2*1-2H3
InChIKeyPZRANBYAIXBCSL-UHFFFAOYSA-N
XLogP1.39
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-5,6-dihydro-1,3-benzoxazol-2-one?
The IUPAC name of ethane;3-methyl-5,6-dihydro-1,3-benzoxazol-2-one (CID 165131331) is ethane;3-methyl-5,6-dihydro-1,3-benzoxazol-2-one.
What is the SMILES notation for ethane;3-methyl-5,6-dihydro-1,3-benzoxazol-2-one?
The canonical SMILES for ethane;3-methyl-5,6-dihydro-1,3-benzoxazol-2-one is CC.CC.Cn1c(=O)oc2c1=CCCC=2.
What is the InChIKey of ethane;3-methyl-5,6-dihydro-1,3-benzoxazol-2-one?
The InChIKey is PZRANBYAIXBCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.2C2H6/c1-9-6-4-2-3-5-7(6)11-8(9)10;2*1-2/h4-5H,2-3H2,1H3;2*1-2H3.
What are the key properties of ethane;3-methyl-5,6-dihydro-1,3-benzoxazol-2-one?
ethane;3-methyl-5,6-dihydro-1,3-benzoxazol-2-one has a molecular weight of 211.30 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-5,6-dihydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 165131331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).