6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one

C13H17NO4 — CID 82338323

IUPAC6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCOCN1C(=O)C(C)(C)Oc2ccc(CO)cc21
InChIInChI=1S/C13H17NO4/c1-13(2)12(16)14(8-17-3)10-6-9(7-15)4-5-11(10)18-13/h4-6,15H,7-8H2,1-3H3
InChIKeyZETPCKUUGODVKK-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.29
Rot. Bonds3

About 6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one

6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 82338323) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID82338323
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCOCN1C(=O)C(C)(C)Oc2ccc(CO)cc21
InChIInChI=1S/C13H17NO4/c1-13(2)12(16)14(8-17-3)10-6-9(7-15)4-5-11(10)18-13/h4-6,15H,7-8H2,1-3H3
InChIKeyZETPCKUUGODVKK-UHFFFAOYSA-N
XLogP1.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one (CID 82338323) is 6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one is COCN1C(=O)C(C)(C)Oc2ccc(CO)cc21.
What is the InChIKey of 6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is ZETPCKUUGODVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2)12(16)14(8-17-3)10-6-9(7-15)4-5-11(10)18-13/h4-6,15H,7-8H2,1-3H3.
What are the key properties of 6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 251.28 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).