6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one

C15H19NO4 — CID 82155674

IUPAC6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)C(C)(C)Oc2c(OC)cc(CO)cc21
InChIInChI=1S/C15H19NO4/c1-5-6-16-11-7-10(9-17)8-12(19-4)13(11)20-15(2,3)14(16)18/h5,7-8,17H,1,6,9H2,2-4H3
InChIKeyKRFSUFFGONWJLJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.88
Rot. Bonds4

About 6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one

6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 82155674) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID82155674
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)C(C)(C)Oc2c(OC)cc(CO)cc21
InChIInChI=1S/C15H19NO4/c1-5-6-16-11-7-10(9-17)8-12(19-4)13(11)20-15(2,3)14(16)18/h5,7-8,17H,1,6,9H2,2-4H3
InChIKeyKRFSUFFGONWJLJ-UHFFFAOYSA-N
XLogP1.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82155677
8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde
CID 82155661
8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
CID 82155652
8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82155665
6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82338323
7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82338731
2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one
CID 82155714
6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
CID 82155558
6-(hydroxymethyl)-8-methoxy-2,4-dimethyl-1,4-benzoxazin-3-one
CID 82155635
4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one
CID 82155629
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
CID 11109127
8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94762266

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 82155674) is 6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)C(C)(C)Oc2c(OC)cc(CO)cc21.
What is the InChIKey of 6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The InChIKey is KRFSUFFGONWJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-5-6-16-11-7-10(9-17)8-12(19-4)13(11)20-15(2,3)14(16)18/h5,7-8,17H,1,6,9H2,2-4H3.
What are the key properties of 6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 277.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82155674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).