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

C14H19NO2 — CID 82340291

IUPAC1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)N(C)CC(C)(C)O2
InChIInChI=1S/C14H19NO2/c1-5-12(16)10-6-7-13-11(8-10)15(4)9-14(2,3)17-13/h6-8H,5,9H2,1-4H3
InChIKeyKHOGCZVNMSWUFU-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.89
Rot. Bonds2

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

1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one (PubChem CID 82340291) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
PubChem CID82340291
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)N(C)CC(C)(C)O2
InChIInChI=1S/C14H19NO2/c1-5-12(16)10-6-7-13-11(8-10)15(4)9-14(2,3)17-13/h6-8H,5,9H2,1-4H3
InChIKeyKHOGCZVNMSWUFU-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one?
The IUPAC name of 1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one (CID 82340291) is 1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one.
What is the SMILES notation for 1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one?
The canonical SMILES for 1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one is CCC(=O)c1ccc2c(c1)N(C)CC(C)(C)O2.
What is the InChIKey of 1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one?
The InChIKey is KHOGCZVNMSWUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-5-12(16)10-6-7-13-11(8-10)15(4)9-14(2,3)17-13/h6-8H,5,9H2,1-4H3.
What are the key properties of 1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one?
1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one has a molecular weight of 233.31 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one is sourced from PubChem (CID 82340291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).