3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one

C11H9NO3 — CID 135511006

IUPAC3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one
SMILESC/C(O)=C\c1nc2ccccc2oc1=O
InChIInChI=1S/C11H9NO3/c1-7(13)6-9-11(14)15-10-5-3-2-4-8(10)12-9/h2-6,13H,1H3/b7-6+
InChIKeyQDFMSYPWSIUHIL-VOTSOKGWSA-N
MW203.20 g/mol
LogP2.11
Rot. Bonds1

About 3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one

3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one (PubChem CID 135511006) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one
PubChem CID135511006
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one
SMILESC/C(O)=C\c1nc2ccccc2oc1=O
InChIInChI=1S/C11H9NO3/c1-7(13)6-9-11(14)15-10-5-3-2-4-8(10)12-9/h2-6,13H,1H3/b7-6+
InChIKeyQDFMSYPWSIUHIL-VOTSOKGWSA-N
XLogP2.11
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 52.11
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

2-Aminophenoxazin-3-One
CID 72725
Phenoxazinone
CID 114834
Indophenyl acetate
CID 82195
Benzene, 1-ethoxy-2-isocyanato-
CID 79374
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one (CID 135511006) is 3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one is C/C(O)=C\c1nc2ccccc2oc1=O.
What is the InChIKey of 3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one?
The InChIKey is QDFMSYPWSIUHIL-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H9NO3/c1-7(13)6-9-11(14)15-10-5-3-2-4-8(10)12-9/h2-6,13H,1H3/b7-6+.
What are the key properties of 3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one?
3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one has a molecular weight of 203.20 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 135511006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).