7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one

C12H13NO4 — CID 82338494

IUPAC7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
SMILESCC(=O)CN1C(=O)COc2cc(CO)ccc21
InChIInChI=1S/C12H13NO4/c1-8(15)5-13-10-3-2-9(6-14)4-11(10)17-7-12(13)16/h2-4,14H,5-7H2,1H3
InChIKeyISJSQYNLDXFMIL-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.49
Rot. Bonds3

About 7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one

7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one (PubChem CID 82338494) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
PubChem CID82338494
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
SMILESCC(=O)CN1C(=O)COc2cc(CO)ccc21
InChIInChI=1S/C12H13NO4/c1-8(15)5-13-10-3-2-9(6-14)4-11(10)17-7-12(13)16/h2-4,14H,5-7H2,1H3
InChIKeyISJSQYNLDXFMIL-UHFFFAOYSA-N
XLogP0.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338484
4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338508
2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 70898644
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338486
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338465
4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 116994835
propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338770
2-methoxyethyl 2-[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338210
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide
CID 82338764
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400
2-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 21277886

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one (CID 82338494) is 7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one is CC(=O)CN1C(=O)COc2cc(CO)ccc21.
What is the InChIKey of 7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one?
The InChIKey is ISJSQYNLDXFMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(15)5-13-10-3-2-9(6-14)4-11(10)17-7-12(13)16/h2-4,14H,5-7H2,1H3.
What are the key properties of 7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one?
7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one has a molecular weight of 235.24 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).