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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Related Compounds

3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one
CID 135930763
3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one
CID 705110
3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 135473951
3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 136882685
3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
CID 3911721
3-[(Z)-2-(2,4-dimethoxyphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 135637190
6-methyl-1,3-benzoxazol-2-amine
CID 45079000
2-chloro-6-methyl-1,3-benzoxazole
CID 10678666
(6-methyl-1,3-benzoxazol-2-yl)methanol
CID 83383747
6-methyl-2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethyl]-1,3-benzoxazole
CID 656381
3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
CID 135408468
3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one
CID 139202972

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).