3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol

C9H11N3O3 — CID 43518767

IUPAC3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol
SMILESNc1ccc(OCCCO)c2nonc12
InChIInChI=1S/C9H11N3O3/c10-6-2-3-7(14-5-1-4-13)9-8(6)11-15-12-9/h2-3,13H,1,4-5,10H2
InChIKeyYSTYQBJPVDHTRT-UHFFFAOYSA-N
MW209.21 g/mol
LogP0.57
Rot. Bonds4

About 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol

3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol (PubChem CID 43518767) has the molecular formula C9H11N3O3 and a molecular weight of 209.21 g/mol. Its IUPAC name is 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol.

Molecular Properties

Compound Name3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol
PubChem CID43518767
Molecular FormulaC9H11N3O3
Molecular Weight209.21 g/mol
Exact Mass209.08
IUPAC Name3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol
SMILESNc1ccc(OCCCO)c2nonc12
InChIInChI=1S/C9H11N3O3/c10-6-2-3-7(14-5-1-4-13)9-8(6)11-15-12-9/h2-3,13H,1,4-5,10H2
InChIKeyYSTYQBJPVDHTRT-UHFFFAOYSA-N
XLogP0.57
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol?
The IUPAC name of 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol (CID 43518767) is 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol.
What is the SMILES notation for 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol?
The canonical SMILES for 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol is Nc1ccc(OCCCO)c2nonc12.
What is the InChIKey of 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol?
The InChIKey is YSTYQBJPVDHTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c10-6-2-3-7(14-5-1-4-13)9-8(6)11-15-12-9/h2-3,13H,1,4-5,10H2.
What are the key properties of 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol?
3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol has a molecular weight of 209.21 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol is sourced from PubChem (CID 43518767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).