2-amino-1,3-benzoxazole-6-carboxylic acid

C8H6N2O3 — CID 54593645

IUPAC2-amino-1,3-benzoxazole-6-carboxylic acid
SMILESNc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C8H6N2O3/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H2,9,10)(H,11,12)
InChIKeyYDSHCJMXVFSPNJ-UHFFFAOYSA-N
MW178.15 g/mol
LogP1.11
Rot. Bonds1

About 2-amino-1,3-benzoxazole-6-carboxylic acid

2-amino-1,3-benzoxazole-6-carboxylic acid (PubChem CID 54593645) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 2-amino-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-amino-1,3-benzoxazole-6-carboxylic acid
PubChem CID54593645
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name2-amino-1,3-benzoxazole-6-carboxylic acid
SMILESNc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C8H6N2O3/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H2,9,10)(H,11,12)
InChIKeyYDSHCJMXVFSPNJ-UHFFFAOYSA-N
XLogP1.11
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-amino-1,3-benzoxazole-6-carboxylic acid (CID 54593645) is 2-amino-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-amino-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-amino-1,3-benzoxazole-6-carboxylic acid is Nc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-amino-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is YDSHCJMXVFSPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H2,9,10)(H,11,12).
What are the key properties of 2-amino-1,3-benzoxazole-6-carboxylic acid?
2-amino-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 178.15 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 54593645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).