2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one

C16H19NO3 — CID 3077707

IUPAC2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one
SMILESC=C(CCC)C(=O)c1ccc2c(c1)OC(C)C(=O)N2C
InChIInChI=1S/C16H19NO3/c1-5-6-10(2)15(18)12-7-8-13-14(9-12)20-11(3)16(19)17(13)4/h7-9,11H,2,5-6H2,1,3-4H3
InChIKeyWKXMVMYUQRBVSS-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.97
Rot. Bonds4

About 2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one

2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one (PubChem CID 3077707) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one
PubChem CID3077707
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one
SMILESC=C(CCC)C(=O)c1ccc2c(c1)OC(C)C(=O)N2C
InChIInChI=1S/C16H19NO3/c1-5-6-10(2)15(18)12-7-8-13-14(9-12)20-11(3)16(19)17(13)4/h7-9,11H,2,5-6H2,1,3-4H3
InChIKeyWKXMVMYUQRBVSS-UHFFFAOYSA-N
XLogP2.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one (CID 3077707) is 2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one is C=C(CCC)C(=O)c1ccc2c(c1)OC(C)C(=O)N2C.
What is the InChIKey of 2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one?
The InChIKey is WKXMVMYUQRBVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-5-6-10(2)15(18)12-7-8-13-14(9-12)20-11(3)16(19)17(13)4/h7-9,11H,2,5-6H2,1,3-4H3.
What are the key properties of 2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one?
2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one has a molecular weight of 273.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 3077707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).