6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one

C11H12N2O4 — CID 115425982

IUPAC6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1OC1CCOC1
InChIInChI=1S/C11H12N2O4/c12-7-3-10-8(13-11(14)17-10)4-9(7)16-6-1-2-15-5-6/h3-4,6H,1-2,5,12H2,(H,13,14)
InChIKeyXSSOOBGTXWKJQQ-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.87
Rot. Bonds2

About 6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one

6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one (PubChem CID 115425982) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one
PubChem CID115425982
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1OC1CCOC1
InChIInChI=1S/C11H12N2O4/c12-7-3-10-8(13-11(14)17-10)4-9(7)16-6-1-2-15-5-6/h3-4,6H,1-2,5,12H2,(H,13,14)
InChIKeyXSSOOBGTXWKJQQ-UHFFFAOYSA-N
XLogP0.87
TPSA90.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one (CID 115425982) is 6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1OC1CCOC1.
What is the InChIKey of 6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one?
The InChIKey is XSSOOBGTXWKJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c12-7-3-10-8(13-11(14)17-10)4-9(7)16-6-1-2-15-5-6/h3-4,6H,1-2,5,12H2,(H,13,14).
What are the key properties of 6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one?
6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one has a molecular weight of 236.23 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).