3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-methyl-1,4-benzoxazin-2-one

C15H17NO3 — CID 135469893

IUPAC3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-methyl-1,4-benzoxazin-2-one
SMILESCc1ccc2oc(=O)c(/C=C(\O)C(C)(C)C)nc2c1
InChIInChI=1S/C15H17NO3/c1-9-5-6-12-10(7-9)16-11(14(18)19-12)8-13(17)15(2,3)4/h5-8,17H,1-4H3/b13-8-
InChIKeyYXLYRMLCEAYECT-JYRVWZFOSA-N
MW259.31 g/mol
LogP3.44
Rot. Bonds1

About 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-methyl-1,4-benzoxazin-2-one

3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-methyl-1,4-benzoxazin-2-one (PubChem CID 135469893) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-methyl-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-methyl-1,4-benzoxazin-2-one
PubChem CID135469893
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-methyl-1,4-benzoxazin-2-one
SMILESCc1ccc2oc(=O)c(/C=C(\O)C(C)(C)C)nc2c1
InChIInChI=1S/C15H17NO3/c1-9-5-6-12-10(7-9)16-11(14(18)19-12)8-13(17)15(2,3)4/h5-8,17H,1-4H3/b13-8-
InChIKeyYXLYRMLCEAYECT-JYRVWZFOSA-N
XLogP3.44
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-(3,3-Dimethyl-2-oxobutylidene)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135446767
3-Methyl-1,4-benzoxazin-2-one
CID 24302
(3Z)-6-methyl-3-(2-oxo-2-phenylethylidene)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135403477
3-[(Z)-2-hydroxy-2-phenylethenyl]-2H-1,4-benzoxazin-2-one
CID 135419063
(3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzoxazin-2-one
CID 135420902
(3E)-6-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135543153
(3Z)-3-[(3E)-4-(4-fluorophenyl)-2-oxobut-3-enylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135451172
3-(2-oxo-4-phenyl-3-buten-1-ylidene)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135460374
(3Z)-6-methyl-3-(4-methyl-2-oxo-pentylidene)-4H-1,4-benzoxazin-2-one
CID 135473953
6-Methyl-3-phenyl-2H-1,4-benzoxazin-2-one
CID 374657
3-(2-Oxo-propylidene)-3,4-dihydro-benzo[1,4]oxazin-2-one
CID 135511006
3-[2-Hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one
CID 388119

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-methyl-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-methyl-1,4-benzoxazin-2-one (CID 135469893) is 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-methyl-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-methyl-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-methyl-1,4-benzoxazin-2-one is Cc1ccc2oc(=O)c(/C=C(\O)C(C)(C)C)nc2c1.
What is the InChIKey of 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-methyl-1,4-benzoxazin-2-one?
The InChIKey is YXLYRMLCEAYECT-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H17NO3/c1-9-5-6-12-10(7-9)16-11(14(18)19-12)8-13(17)15(2,3)4/h5-8,17H,1-4H3/b13-8-.
What are the key properties of 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-methyl-1,4-benzoxazin-2-one?
3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-methyl-1,4-benzoxazin-2-one has a molecular weight of 259.31 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-methyl-1,4-benzoxazin-2-one is sourced from PubChem (CID 135469893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).