1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone

C14H19NO2 — CID 58909934

IUPAC1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
SMILESCC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2
InChIInChI=1S/C14H19NO2/c1-9(16)10-7-11(14(2,3)4)13-12(8-10)15-5-6-17-13/h7-8,15H,5-6H2,1-4H3
InChIKeyFKSKGFJAVPVUDJ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.99
Rot. Bonds1

About 1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone

1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone (PubChem CID 58909934) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone.

Molecular Properties

Compound Name1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
PubChem CID58909934
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
SMILESCC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2
InChIInChI=1S/C14H19NO2/c1-9(16)10-7-11(14(2,3)4)13-12(8-10)15-5-6-17-13/h7-8,15H,5-6H2,1-4H3
InChIKeyFKSKGFJAVPVUDJ-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone?
The IUPAC name of 1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone (CID 58909934) is 1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone.
What is the SMILES notation for 1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone?
The canonical SMILES for 1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone is CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2.
What is the InChIKey of 1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone?
The InChIKey is FKSKGFJAVPVUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-9(16)10-7-11(14(2,3)4)13-12(8-10)15-5-6-17-13/h7-8,15H,5-6H2,1-4H3.
What are the key properties of 1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone?
1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone has a molecular weight of 233.31 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone is sourced from PubChem (CID 58909934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).