O-(1,2,3-benzothiadiazol-5-ylmethyl)hydroxylamine

C7H7N3OS — CID 117278658

IUPACO-(1,2,3-benzothiadiazol-5-ylmethyl)hydroxylamine
SMILESNOCc1ccc2snnc2c1
InChIInChI=1S/C7H7N3OS/c8-11-4-5-1-2-7-6(3-5)9-10-12-7/h1-3H,4,8H2
InChIKeyLLJWYWROFOVJAY-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.08
Rot. Bonds2

About O-(1,2,3-benzothiadiazol-5-ylmethyl)hydroxylamine

O-(1,2,3-benzothiadiazol-5-ylmethyl)hydroxylamine (PubChem CID 117278658) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is O-(1,2,3-benzothiadiazol-5-ylmethyl)hydroxylamine.

Molecular Properties

Compound NameO-(1,2,3-benzothiadiazol-5-ylmethyl)hydroxylamine
PubChem CID117278658
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC NameO-(1,2,3-benzothiadiazol-5-ylmethyl)hydroxylamine
SMILESNOCc1ccc2snnc2c1
InChIInChI=1S/C7H7N3OS/c8-11-4-5-1-2-7-6(3-5)9-10-12-7/h1-3H,4,8H2
InChIKeyLLJWYWROFOVJAY-UHFFFAOYSA-N
XLogP1.08
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(1,2,3-benzothiadiazol-5-ylmethyl)hydroxylamine?
The IUPAC name of O-(1,2,3-benzothiadiazol-5-ylmethyl)hydroxylamine (CID 117278658) is O-(1,2,3-benzothiadiazol-5-ylmethyl)hydroxylamine.
What is the SMILES notation for O-(1,2,3-benzothiadiazol-5-ylmethyl)hydroxylamine?
The canonical SMILES for O-(1,2,3-benzothiadiazol-5-ylmethyl)hydroxylamine is NOCc1ccc2snnc2c1.
What is the InChIKey of O-(1,2,3-benzothiadiazol-5-ylmethyl)hydroxylamine?
The InChIKey is LLJWYWROFOVJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS/c8-11-4-5-1-2-7-6(3-5)9-10-12-7/h1-3H,4,8H2.
What are the key properties of O-(1,2,3-benzothiadiazol-5-ylmethyl)hydroxylamine?
O-(1,2,3-benzothiadiazol-5-ylmethyl)hydroxylamine has a molecular weight of 181.22 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1,2,3-benzothiadiazol-5-ylmethyl)hydroxylamine is sourced from PubChem (CID 117278658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).