4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one

C15H17NO2 — CID 54404435

IUPAC4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one
SMILESCCC#CC1(CC)OC(=O)Nc2ccc(C)cc21
InChIInChI=1S/C15H17NO2/c1-4-6-9-15(5-2)12-10-11(3)7-8-13(12)16-14(17)18-15/h7-8,10H,4-5H2,1-3H3,(H,16,17)
InChIKeyVPRBKRNHFDWOGU-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.58
Rot. Bonds1

About 4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one

4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one (PubChem CID 54404435) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one
PubChem CID54404435
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one
SMILESCCC#CC1(CC)OC(=O)Nc2ccc(C)cc21
InChIInChI=1S/C15H17NO2/c1-4-6-9-15(5-2)12-10-11(3)7-8-13(12)16-14(17)18-15/h7-8,10H,4-5H2,1-3H3,(H,16,17)
InChIKeyVPRBKRNHFDWOGU-UHFFFAOYSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one?
The IUPAC name of 4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one (CID 54404435) is 4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one is CCC#CC1(CC)OC(=O)Nc2ccc(C)cc21.
What is the InChIKey of 4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one?
The InChIKey is VPRBKRNHFDWOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-4-6-9-15(5-2)12-10-11(3)7-8-13(12)16-14(17)18-15/h7-8,10H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one?
4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one has a molecular weight of 243.31 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-ynyl-4-ethyl-6-methyl-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 54404435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).