1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one

C13H17NO2 — CID 110720661

IUPAC1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
SMILESCCC(=O)N1CCOc2cc(C)cc(C)c21
InChIInChI=1S/C13H17NO2/c1-4-12(15)14-5-6-16-11-8-9(2)7-10(3)13(11)14/h7-8H,4-6H2,1-3H3
InChIKeyRVVNKAWRQZNKHY-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.44
Rot. Bonds1

About 1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one

1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one (PubChem CID 110720661) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
PubChem CID110720661
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
SMILESCCC(=O)N1CCOc2cc(C)cc(C)c21
InChIInChI=1S/C13H17NO2/c1-4-12(15)14-5-6-16-11-8-9(2)7-10(3)13(11)14/h7-8H,4-6H2,1-3H3
InChIKeyRVVNKAWRQZNKHY-UHFFFAOYSA-N
XLogP2.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one?
The IUPAC name of 1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one (CID 110720661) is 1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one.
What is the SMILES notation for 1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one?
The canonical SMILES for 1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one is CCC(=O)N1CCOc2cc(C)cc(C)c21.
What is the InChIKey of 1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one?
The InChIKey is RVVNKAWRQZNKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-12(15)14-5-6-16-11-8-9(2)7-10(3)13(11)14/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one?
1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one is sourced from PubChem (CID 110720661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).