6-methyl-3-phenacyl-1,3-benzoxazol-2-one

C16H13NO3 — CID 2811644

IUPAC6-methyl-3-phenacyl-1,3-benzoxazol-2-one
SMILESCc1ccc2c(c1)oc(=O)n2CC(=O)c1ccccc1
InChIInChI=1S/C16H13NO3/c1-11-7-8-13-15(9-11)20-16(19)17(13)10-14(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyKQWHEQGHULZCMA-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.79
Rot. Bonds3

About 6-methyl-3-phenacyl-1,3-benzoxazol-2-one

6-methyl-3-phenacyl-1,3-benzoxazol-2-one (PubChem CID 2811644) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 6-methyl-3-phenacyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-methyl-3-phenacyl-1,3-benzoxazol-2-one
PubChem CID2811644
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name6-methyl-3-phenacyl-1,3-benzoxazol-2-one
SMILESCc1ccc2c(c1)oc(=O)n2CC(=O)c1ccccc1
InChIInChI=1S/C16H13NO3/c1-11-7-8-13-15(9-11)20-16(19)17(13)10-14(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyKQWHEQGHULZCMA-UHFFFAOYSA-N
XLogP2.79
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-phenacyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-methyl-3-phenacyl-1,3-benzoxazol-2-one (CID 2811644) is 6-methyl-3-phenacyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-methyl-3-phenacyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-methyl-3-phenacyl-1,3-benzoxazol-2-one is Cc1ccc2c(c1)oc(=O)n2CC(=O)c1ccccc1.
What is the InChIKey of 6-methyl-3-phenacyl-1,3-benzoxazol-2-one?
The InChIKey is KQWHEQGHULZCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-11-7-8-13-15(9-11)20-16(19)17(13)10-14(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 6-methyl-3-phenacyl-1,3-benzoxazol-2-one?
6-methyl-3-phenacyl-1,3-benzoxazol-2-one has a molecular weight of 267.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-phenacyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 2811644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).