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

C14H15NO3 — CID 135446767

IUPAC3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one
SMILESCC(C)(C)/C(O)=C/c1nc2ccccc2oc1=O
InChIInChI=1S/C14H15NO3/c1-14(2,3)12(16)8-10-13(17)18-11-7-5-4-6-9(11)15-10/h4-8,16H,1-3H3/b12-8-
InChIKeyMZEDLADTNBYRRS-WQLSENKSSA-N
MW245.28 g/mol
LogP3.13
Rot. Bonds1

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

3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one (PubChem CID 135446767) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one
PubChem CID135446767
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one
SMILESCC(C)(C)/C(O)=C/c1nc2ccccc2oc1=O
InChIInChI=1S/C14H15NO3/c1-14(2,3)12(16)8-10-13(17)18-11-7-5-4-6-9(11)15-10/h4-8,16H,1-3H3/b12-8-
InChIKeyMZEDLADTNBYRRS-WQLSENKSSA-N
XLogP3.13
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phenoxazinone
CID 114834
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
3-(Methylsulfonylmethyl)-1,4-benzoxazin-2-one
CID 652987
(3Z)-3-[(3E)-4-(4-fluorophenyl)-2-oxobut-3-enylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135451172
3-(2-oxo-2H-1,4-benzoxazin-3-yl)propanoic acid
CID 685879
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
(3Z)-6-chloro-3-(4-methyl-2-oxo-pentylidene)-4H-1,4-benzoxazin-2-one
CID 135517138

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one (CID 135446767) is 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one is CC(C)(C)/C(O)=C/c1nc2ccccc2oc1=O.
What is the InChIKey of 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one?
The InChIKey is MZEDLADTNBYRRS-WQLSENKSSA-N. The full InChI is InChI=1S/C14H15NO3/c1-14(2,3)12(16)8-10-13(17)18-11-7-5-4-6-9(11)15-10/h4-8,16H,1-3H3/b12-8-.
What are the key properties of 3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one?
3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one has a molecular weight of 245.28 g/mol, XLogP of 3.13, 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]-1,4-benzoxazin-2-one is sourced from PubChem (CID 135446767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).