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

C11H9NO3 — CID 135451165

IUPAC3-[(Z)-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-SREVYHEPSA-N
MW203.20 g/mol
LogP2.11
Rot. Bonds1

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

3-[(Z)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one (PubChem CID 135451165) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-[(Z)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one
PubChem CID135451165
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name3-[(Z)-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-SREVYHEPSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(Z)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one (CID 135451165) is 3-[(Z)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(Z)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(Z)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one is C/C(O)=C/c1nc2ccccc2oc1=O.
What is the InChIKey of 3-[(Z)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one?
The InChIKey is QDFMSYPWSIUHIL-SREVYHEPSA-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-[(Z)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one?
3-[(Z)-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-[(Z)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 135451165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).