4-ethynyl-1,2-benzoxazol-3-amine

C9H6N2O — CID 167736135

IUPAC4-ethynyl-1,2-benzoxazol-3-amine
SMILESC#Cc1cccc2onc(N)c12
InChIInChI=1S/C9H6N2O/c1-2-6-4-3-5-7-8(6)9(10)11-12-7/h1,3-5H,(H2,10,11)
InChIKeyWTZNVYOQTGPIIB-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.39
Rot. Bonds

About 4-ethynyl-1,2-benzoxazol-3-amine

4-ethynyl-1,2-benzoxazol-3-amine (PubChem CID 167736135) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 4-ethynyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name4-ethynyl-1,2-benzoxazol-3-amine
PubChem CID167736135
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name4-ethynyl-1,2-benzoxazol-3-amine
SMILESC#Cc1cccc2onc(N)c12
InChIInChI=1S/C9H6N2O/c1-2-6-4-3-5-7-8(6)9(10)11-12-7/h1,3-5H,(H2,10,11)
InChIKeyWTZNVYOQTGPIIB-UHFFFAOYSA-N
XLogP1.39
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1,2-benzoxazol-3-amine?
The IUPAC name of 4-ethynyl-1,2-benzoxazol-3-amine (CID 167736135) is 4-ethynyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 4-ethynyl-1,2-benzoxazol-3-amine?
The canonical SMILES for 4-ethynyl-1,2-benzoxazol-3-amine is C#Cc1cccc2onc(N)c12.
What is the InChIKey of 4-ethynyl-1,2-benzoxazol-3-amine?
The InChIKey is WTZNVYOQTGPIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c1-2-6-4-3-5-7-8(6)9(10)11-12-7/h1,3-5H,(H2,10,11).
What are the key properties of 4-ethynyl-1,2-benzoxazol-3-amine?
4-ethynyl-1,2-benzoxazol-3-amine has a molecular weight of 158.16 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 167736135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).