1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one

C14H19NO2 — CID 82354854

IUPAC1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)NCC(C(C)C)O2
InChIInChI=1S/C14H19NO2/c1-4-12(16)10-5-6-13-11(7-10)15-8-14(17-13)9(2)3/h5-7,9,14-15H,4,8H2,1-3H3
InChIKeyNJHXARXJQWYMCH-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.11
Rot. Bonds3

About 1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one

1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one (PubChem CID 82354854) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one
PubChem CID82354854
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)NCC(C(C)C)O2
InChIInChI=1S/C14H19NO2/c1-4-12(16)10-5-6-13-11(7-10)15-8-14(17-13)9(2)3/h5-7,9,14-15H,4,8H2,1-3H3
InChIKeyNJHXARXJQWYMCH-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one?
The IUPAC name of 1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one (CID 82354854) is 1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one.
What is the SMILES notation for 1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one?
The canonical SMILES for 1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one is CCC(=O)c1ccc2c(c1)NCC(C(C)C)O2.
What is the InChIKey of 1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one?
The InChIKey is NJHXARXJQWYMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-12(16)10-5-6-13-11(7-10)15-8-14(17-13)9(2)3/h5-7,9,14-15H,4,8H2,1-3H3.
What are the key properties of 1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one?
1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one has a molecular weight of 233.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one is sourced from PubChem (CID 82354854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).