6-propan-2-yl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one

C11H15NO2 — CID 170239660

IUPAC6-propan-2-yl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
SMILESCC(C)C1=CC2NC(=O)COC2C=C1
InChIInChI=1S/C11H15NO2/c1-7(2)8-3-4-10-9(5-8)12-11(13)6-14-10/h3-5,7,9-10H,6H2,1-2H3,(H,12,13)
InChIKeyOHOOAAFLNQLBOL-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.02
Rot. Bonds1

About 6-propan-2-yl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one

6-propan-2-yl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one (PubChem CID 170239660) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 6-propan-2-yl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-propan-2-yl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
PubChem CID170239660
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name6-propan-2-yl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
SMILESCC(C)C1=CC2NC(=O)COC2C=C1
InChIInChI=1S/C11H15NO2/c1-7(2)8-3-4-10-9(5-8)12-11(13)6-14-10/h3-5,7,9-10H,6H2,1-2H3,(H,12,13)
InChIKeyOHOOAAFLNQLBOL-UHFFFAOYSA-N
XLogP1.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-propan-2-yl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one (CID 170239660) is 6-propan-2-yl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-propan-2-yl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-propan-2-yl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one is CC(C)C1=CC2NC(=O)COC2C=C1.
What is the InChIKey of 6-propan-2-yl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
The InChIKey is OHOOAAFLNQLBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-7(2)8-3-4-10-9(5-8)12-11(13)6-14-10/h3-5,7,9-10H,6H2,1-2H3,(H,12,13).
What are the key properties of 6-propan-2-yl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
6-propan-2-yl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one has a molecular weight of 193.25 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 170239660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).