3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one

C12H11NO3 — CID 135815350

IUPAC3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one
SMILESC/C(O)=C/c1nc2ccc(C)cc2oc1=O
InChIInChI=1S/C12H11NO3/c1-7-3-4-9-11(5-7)16-12(15)10(13-9)6-8(2)14/h3-6,14H,1-2H3/b8-6-
InChIKeyOWYBCVDLEAZRNE-VURMDHGXSA-N
MW217.22 g/mol
LogP2.42
Rot. Bonds1

About 3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one

3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one (PubChem CID 135815350) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one
PubChem CID135815350
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one
SMILESC/C(O)=C/c1nc2ccc(C)cc2oc1=O
InChIInChI=1S/C12H11NO3/c1-7-3-4-9-11(5-7)16-12(15)10(13-9)6-8(2)14/h3-6,14H,1-2H3/b8-6-
InChIKeyOWYBCVDLEAZRNE-VURMDHGXSA-N
XLogP2.42
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.42
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]-7-methyl-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one (CID 135815350) is 3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one is C/C(O)=C/c1nc2ccc(C)cc2oc1=O.
What is the InChIKey of 3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one?
The InChIKey is OWYBCVDLEAZRNE-VURMDHGXSA-N. The full InChI is InChI=1S/C12H11NO3/c1-7-3-4-9-11(5-7)16-12(15)10(13-9)6-8(2)14/h3-6,14H,1-2H3/b8-6-.
What are the key properties of 3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one?
3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one has a molecular weight of 217.22 g/mol, XLogP of 2.42, 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]-7-methyl-1,4-benzoxazin-2-one is sourced from PubChem (CID 135815350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).