2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid

C11H8N2O4 — CID 118842739

IUPAC2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid
SMILESN#CCc1ccc2oc(C(O)C(=O)O)nc2c1
InChIInChI=1S/C11H8N2O4/c12-4-3-6-1-2-8-7(5-6)13-10(17-8)9(14)11(15)16/h1-2,5,9,14H,3H2,(H,15,16)
InChIKeyOQSUIMQVCODNAX-UHFFFAOYSA-N
MW232.19 g/mol
LogP1.01
Rot. Bonds3

About 2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid

2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid (PubChem CID 118842739) has the molecular formula C11H8N2O4 and a molecular weight of 232.19 g/mol. Its IUPAC name is 2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid
PubChem CID118842739
Molecular FormulaC11H8N2O4
Molecular Weight232.19 g/mol
Exact Mass232.05
IUPAC Name2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid
SMILESN#CCc1ccc2oc(C(O)C(=O)O)nc2c1
InChIInChI=1S/C11H8N2O4/c12-4-3-6-1-2-8-7(5-6)13-10(17-8)9(14)11(15)16/h1-2,5,9,14H,3H2,(H,15,16)
InChIKeyOQSUIMQVCODNAX-UHFFFAOYSA-N
XLogP1.01
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-formyl-1,3-benzoxazol-2-yl)-2-hydroxyacetic acid
CID 118842817
2-hydroxy-2-(5-methylsulfanyl-1,3-benzoxazol-2-yl)acetic acid
CID 131409068
2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile
CID 118993763
2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile
CID 118826284
2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117373393
3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid
CID 57228568
2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117407398
5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole
CID 130863160
2-(2-oxochromen-7-yl)acetonitrile
CID 119085058
2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid
CID 170837514
2-(1-hydroxyethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358691
2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid
CID 170320280

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid (CID 118842739) is 2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid is N#CCc1ccc2oc(C(O)C(=O)O)nc2c1.
What is the InChIKey of 2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid?
The InChIKey is OQSUIMQVCODNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c12-4-3-6-1-2-8-7(5-6)13-10(17-8)9(14)11(15)16/h1-2,5,9,14H,3H2,(H,15,16).
What are the key properties of 2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid?
2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid has a molecular weight of 232.19 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 118842739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).