2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid

C12H13NO5 — CID 82338465

IUPAC2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)COc2cc(CO)ccc21
InChIInChI=1S/C12H13NO5/c1-7(12(16)17)13-9-3-2-8(5-14)4-10(9)18-6-11(13)15/h2-4,7,14H,5-6H2,1H3,(H,16,17)
InChIKeyRSZDGZRLRPXBHO-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.38
Rot. Bonds3

About 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid

2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (PubChem CID 82338465) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
PubChem CID82338465
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)COc2cc(CO)ccc21
InChIInChI=1S/C12H13NO5/c1-7(12(16)17)13-9-3-2-8(5-14)4-10(9)18-6-11(13)15/h2-4,7,14H,5-6H2,1H3,(H,16,17)
InChIKeyRSZDGZRLRPXBHO-UHFFFAOYSA-N
XLogP0.38
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The IUPAC name of 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (CID 82338465) is 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.
What is the SMILES notation for 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The canonical SMILES for 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is CC(C(=O)O)N1C(=O)COc2cc(CO)ccc21.
What is the InChIKey of 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The InChIKey is RSZDGZRLRPXBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-7(12(16)17)13-9-3-2-8(5-14)4-10(9)18-6-11(13)15/h2-4,7,14H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is sourced from PubChem (CID 82338465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).