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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Related Compounds

7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
CID 82338806
2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 117041985
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 3291345
2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338568
7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338494
2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82155937
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-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338486
2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82346033
2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 70898644
4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 116994835

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).