6-amino-1,2-benzoxazole-5-carbaldehyde

C8H6N2O2 — CID 117109921

IUPAC6-amino-1,2-benzoxazole-5-carbaldehyde
SMILESNc1cc2oncc2cc1C=O
InChIInChI=1S/C8H6N2O2/c9-7-2-8-5(3-10-12-8)1-6(7)4-11/h1-4H,9H2
InChIKeyILFOZDOGSYZUED-UHFFFAOYSA-N
MW162.15 g/mol
LogP1.22
Rot. Bonds1

About 6-amino-1,2-benzoxazole-5-carbaldehyde

6-amino-1,2-benzoxazole-5-carbaldehyde (PubChem CID 117109921) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 6-amino-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name6-amino-1,2-benzoxazole-5-carbaldehyde
PubChem CID117109921
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name6-amino-1,2-benzoxazole-5-carbaldehyde
SMILESNc1cc2oncc2cc1C=O
InChIInChI=1S/C8H6N2O2/c9-7-2-8-5(3-10-12-8)1-6(7)4-11/h1-4H,9H2
InChIKeyILFOZDOGSYZUED-UHFFFAOYSA-N
XLogP1.22
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 6-amino-1,2-benzoxazole-5-carbaldehyde (CID 117109921) is 6-amino-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 6-amino-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 6-amino-1,2-benzoxazole-5-carbaldehyde is Nc1cc2oncc2cc1C=O.
What is the InChIKey of 6-amino-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is ILFOZDOGSYZUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c9-7-2-8-5(3-10-12-8)1-6(7)4-11/h1-4H,9H2.
What are the key properties of 6-amino-1,2-benzoxazole-5-carbaldehyde?
6-amino-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 162.15 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 117109921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).