3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid

C11H8N2O4 — CID 83756696

IUPAC3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESN#Cc1ccc2oc(=O)n(CCC(=O)O)c2c1
InChIInChI=1S/C11H8N2O4/c12-6-7-1-2-9-8(5-7)13(11(16)17-9)4-3-10(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKeyWIDXMPIFPXQIHT-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.94
Rot. Bonds3

About 3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid

3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid (PubChem CID 83756696) has the molecular formula C11H8N2O4 and a molecular weight of 232.19 g/mol. Its IUPAC name is 3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
PubChem CID83756696
Molecular FormulaC11H8N2O4
Molecular Weight232.19 g/mol
Exact Mass232.05
IUPAC Name3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESN#Cc1ccc2oc(=O)n(CCC(=O)O)c2c1
InChIInChI=1S/C11H8N2O4/c12-6-7-1-2-9-8(5-7)13(11(16)17-9)4-3-10(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKeyWIDXMPIFPXQIHT-UHFFFAOYSA-N
XLogP0.94
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-naphthalen-2-yl-2-oxoethyl)-2-oxo-1,3-benzoxazole-5-carbonitrile
CID 155555839
3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
CID 118174712
N-[(4-cyanophenyl)methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 52571612
4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 43447883
4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylic acid
CID 123739597
[4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 26288748
(3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18207225
methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate
CID 46786351
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one
CID 169260396
3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid
CID 84641869
methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate
CID 12961165

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The IUPAC name of 3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid (CID 83756696) is 3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid is N#Cc1ccc2oc(=O)n(CCC(=O)O)c2c1.
What is the InChIKey of 3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The InChIKey is WIDXMPIFPXQIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c12-6-7-1-2-9-8(5-7)13(11(16)17-9)4-3-10(14)15/h1-2,5H,3-4H2,(H,14,15).
What are the key properties of 3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid has a molecular weight of 232.19 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid is sourced from PubChem (CID 83756696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).