7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one

C13H15NO3 — CID 105492625

IUPAC7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one
SMILESCC(=O)c1cccc2c(=O)on(CC(C)C)c12
InChIInChI=1S/C13H15NO3/c1-8(2)7-14-12-10(9(3)15)5-4-6-11(12)13(16)17-14/h4-6,8H,7H2,1-3H3
InChIKeyZLBRDTDDUQRIEI-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.45
Rot. Bonds3

About 7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one

7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one (PubChem CID 105492625) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one.

Molecular Properties

Compound Name7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one
PubChem CID105492625
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one
SMILESCC(=O)c1cccc2c(=O)on(CC(C)C)c12
InChIInChI=1S/C13H15NO3/c1-8(2)7-14-12-10(9(3)15)5-4-6-11(12)13(16)17-14/h4-6,8H,7H2,1-3H3
InChIKeyZLBRDTDDUQRIEI-UHFFFAOYSA-N
XLogP2.45
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one?
The IUPAC name of 7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one (CID 105492625) is 7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one.
What is the SMILES notation for 7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one?
The canonical SMILES for 7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one is CC(=O)c1cccc2c(=O)on(CC(C)C)c12.
What is the InChIKey of 7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one?
The InChIKey is ZLBRDTDDUQRIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8(2)7-14-12-10(9(3)15)5-4-6-11(12)13(16)17-14/h4-6,8H,7H2,1-3H3.
What are the key properties of 7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one?
7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one has a molecular weight of 233.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one is sourced from PubChem (CID 105492625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).