3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid

C14H11NO4 — CID 84636460

IUPAC3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid
SMILESO=C(O)CCn1c(=O)oc2c3ccccc3ccc21
InChIInChI=1S/C14H11NO4/c16-12(17)7-8-15-11-6-5-9-3-1-2-4-10(9)13(11)19-14(15)18/h1-6H,7-8H2,(H,16,17)
InChIKeyOXNZYWLZGTVOJD-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.22
Rot. Bonds3

About 3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid

3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid (PubChem CID 84636460) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid
PubChem CID84636460
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid
SMILESO=C(O)CCn1c(=O)oc2c3ccccc3ccc21
InChIInChI=1S/C14H11NO4/c16-12(17)7-8-15-11-6-5-9-3-1-2-4-10(9)13(11)19-14(15)18/h1-6H,7-8H2,(H,16,17)
InChIKeyOXNZYWLZGTVOJD-UHFFFAOYSA-N
XLogP2.22
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one
CID 84625431
3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
CID 83756696
4-(7-benzoyl-5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid
CID 10473649
naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18208366
3-(3-methyl-2-oxoquinoxalin-1-yl)propanoic acid
CID 62374383
5-(1-oxophthalazin-2-yl)pentanoic acid
CID 28971824
3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid
CID 46175680
3-[2-(5-chlorofuran-2-yl)benzimidazol-1-yl]propanoic acid
CID 106688342
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
3-(4-oxoquinolin-1-yl)propanoic acid
CID 53264528
bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine
CID 3053641
3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 5249143

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid?
The IUPAC name of 3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid (CID 84636460) is 3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid?
The canonical SMILES for 3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid is O=C(O)CCn1c(=O)oc2c3ccccc3ccc21.
What is the InChIKey of 3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid?
The InChIKey is OXNZYWLZGTVOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c16-12(17)7-8-15-11-6-5-9-3-1-2-4-10(9)13(11)19-14(15)18/h1-6H,7-8H2,(H,16,17).
What are the key properties of 3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid?
3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid has a molecular weight of 257.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxobenzo[g][1,3]benzoxazol-3-yl)propanoic acid is sourced from PubChem (CID 84636460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).