2H-1,2,3-benzoxadiazocin-4-amine

C9H9N3O — CID 54356907

IUPAC2H-1,2,3-benzoxadiazocin-4-amine
SMILESNc1ccc2ccccc2o[nH]n1
InChIInChI=1S/C9H9N3O/c10-9-6-5-7-3-1-2-4-8(7)13-12-11-9/h1-6,12H,(H2,10,11)/b6-5-
InChIKeyUJSRMGDPXZTZOP-WAYWQWQTSA-N
MW175.19 g/mol
LogP1.86
Rot. Bonds

About 2H-1,2,3-benzoxadiazocin-4-amine

2H-1,2,3-benzoxadiazocin-4-amine (PubChem CID 54356907) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 2H-1,2,3-benzoxadiazocin-4-amine.

Molecular Properties

Compound Name2H-1,2,3-benzoxadiazocin-4-amine
PubChem CID54356907
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name2H-1,2,3-benzoxadiazocin-4-amine
SMILESNc1ccc2ccccc2o[nH]n1
InChIInChI=1S/C9H9N3O/c10-9-6-5-7-3-1-2-4-8(7)13-12-11-9/h1-6,12H,(H2,10,11)/b6-5-
InChIKeyUJSRMGDPXZTZOP-WAYWQWQTSA-N
XLogP1.86
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-1,2,3-benzoxadiazocin-4-amine?
The IUPAC name of 2H-1,2,3-benzoxadiazocin-4-amine (CID 54356907) is 2H-1,2,3-benzoxadiazocin-4-amine.
What is the SMILES notation for 2H-1,2,3-benzoxadiazocin-4-amine?
The canonical SMILES for 2H-1,2,3-benzoxadiazocin-4-amine is Nc1ccc2ccccc2o[nH]n1.
What is the InChIKey of 2H-1,2,3-benzoxadiazocin-4-amine?
The InChIKey is UJSRMGDPXZTZOP-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H9N3O/c10-9-6-5-7-3-1-2-4-8(7)13-12-11-9/h1-6,12H,(H2,10,11)/b6-5-.
What are the key properties of 2H-1,2,3-benzoxadiazocin-4-amine?
2H-1,2,3-benzoxadiazocin-4-amine has a molecular weight of 175.19 g/mol, XLogP of 1.86, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,2,3-benzoxadiazocin-4-amine is sourced from PubChem (CID 54356907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).