3-amino-1-hydroxy-5,6-dimethoxy-2,1-benzoxazole-3-carboxylic acid

C10H12N2O6 — CID 101052005

IUPAC3-amino-1-hydroxy-5,6-dimethoxy-2,1-benzoxazole-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(N)(C(=O)O)ON2O
InChIInChI=1S/C10H12N2O6/c1-16-7-3-5-6(4-8(7)17-2)12(15)18-10(5,11)9(13)14/h3-4,15H,11H2,1-2H3,(H,13,14)
InChIKeySMHJYDRGLJEUFW-UHFFFAOYSA-N
MW256.21 g/mol
LogP0.04
Rot. Bonds3

About 3-amino-1-hydroxy-5,6-dimethoxy-2,1-benzoxazole-3-carboxylic acid

3-amino-1-hydroxy-5,6-dimethoxy-2,1-benzoxazole-3-carboxylic acid (PubChem CID 101052005) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is 3-amino-1-hydroxy-5,6-dimethoxy-2,1-benzoxazole-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-hydroxy-5,6-dimethoxy-2,1-benzoxazole-3-carboxylic acid
PubChem CID101052005
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name3-amino-1-hydroxy-5,6-dimethoxy-2,1-benzoxazole-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(N)(C(=O)O)ON2O
InChIInChI=1S/C10H12N2O6/c1-16-7-3-5-6(4-8(7)17-2)12(15)18-10(5,11)9(13)14/h3-4,15H,11H2,1-2H3,(H,13,14)
InChIKeySMHJYDRGLJEUFW-UHFFFAOYSA-N
XLogP0.04
TPSA114.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-hydroxy-5,6-dimethoxy-2,1-benzoxazole-3-carboxylic acid?
The IUPAC name of 3-amino-1-hydroxy-5,6-dimethoxy-2,1-benzoxazole-3-carboxylic acid (CID 101052005) is 3-amino-1-hydroxy-5,6-dimethoxy-2,1-benzoxazole-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-hydroxy-5,6-dimethoxy-2,1-benzoxazole-3-carboxylic acid?
The canonical SMILES for 3-amino-1-hydroxy-5,6-dimethoxy-2,1-benzoxazole-3-carboxylic acid is COc1cc2c(cc1OC)C(N)(C(=O)O)ON2O.
What is the InChIKey of 3-amino-1-hydroxy-5,6-dimethoxy-2,1-benzoxazole-3-carboxylic acid?
The InChIKey is SMHJYDRGLJEUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6/c1-16-7-3-5-6(4-8(7)17-2)12(15)18-10(5,11)9(13)14/h3-4,15H,11H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-1-hydroxy-5,6-dimethoxy-2,1-benzoxazole-3-carboxylic acid?
3-amino-1-hydroxy-5,6-dimethoxy-2,1-benzoxazole-3-carboxylic acid has a molecular weight of 256.21 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-hydroxy-5,6-dimethoxy-2,1-benzoxazole-3-carboxylic acid is sourced from PubChem (CID 101052005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).