7-bromo-1-oxo-2,4-dihydro-1,2,4-benzotriazin-1-ium-3-one

C7H5BrN3O2+ — CID 91283805

IUPAC7-bromo-1-oxo-2,4-dihydro-1,2,4-benzotriazin-1-ium-3-one
SMILESO=c1[nH]c2ccc(Br)cc2[n+](=O)[nH]1
InChIInChI=1S/C7H4BrN3O2/c8-4-1-2-5-6(3-4)11(13)10-7(12)9-5/h1-3H,(H-,9,10,12,13)/p+1
InChIKeyBUACMPRGAYHTPH-UHFFFAOYSA-O
MW243.04 g/mol
LogP0.53
Rot. Bonds

About 7-bromo-1-oxo-2,4-dihydro-1,2,4-benzotriazin-1-ium-3-one

7-bromo-1-oxo-2,4-dihydro-1,2,4-benzotriazin-1-ium-3-one (PubChem CID 91283805) has the molecular formula C7H5BrN3O2+ and a molecular weight of 243.04 g/mol. Its IUPAC name is 7-bromo-1-oxo-2,4-dihydro-1,2,4-benzotriazin-1-ium-3-one.

Molecular Properties

Compound Name7-bromo-1-oxo-2,4-dihydro-1,2,4-benzotriazin-1-ium-3-one
PubChem CID91283805
Molecular FormulaC7H5BrN3O2+
Molecular Weight243.04 g/mol
Exact Mass241.96
IUPAC Name7-bromo-1-oxo-2,4-dihydro-1,2,4-benzotriazin-1-ium-3-one
SMILESO=c1[nH]c2ccc(Br)cc2[n+](=O)[nH]1
InChIInChI=1S/C7H4BrN3O2/c8-4-1-2-5-6(3-4)11(13)10-7(12)9-5/h1-3H,(H-,9,10,12,13)/p+1
InChIKeyBUACMPRGAYHTPH-UHFFFAOYSA-O
XLogP0.53
TPSA71.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.04
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-oxo-2,4-dihydro-1,2,4-benzotriazin-1-ium-3-one?
The IUPAC name of 7-bromo-1-oxo-2,4-dihydro-1,2,4-benzotriazin-1-ium-3-one (CID 91283805) is 7-bromo-1-oxo-2,4-dihydro-1,2,4-benzotriazin-1-ium-3-one.
What is the SMILES notation for 7-bromo-1-oxo-2,4-dihydro-1,2,4-benzotriazin-1-ium-3-one?
The canonical SMILES for 7-bromo-1-oxo-2,4-dihydro-1,2,4-benzotriazin-1-ium-3-one is O=c1[nH]c2ccc(Br)cc2[n+](=O)[nH]1.
What is the InChIKey of 7-bromo-1-oxo-2,4-dihydro-1,2,4-benzotriazin-1-ium-3-one?
The InChIKey is BUACMPRGAYHTPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H4BrN3O2/c8-4-1-2-5-6(3-4)11(13)10-7(12)9-5/h1-3H,(H-,9,10,12,13)/p+1.
What are the key properties of 7-bromo-1-oxo-2,4-dihydro-1,2,4-benzotriazin-1-ium-3-one?
7-bromo-1-oxo-2,4-dihydro-1,2,4-benzotriazin-1-ium-3-one has a molecular weight of 243.04 g/mol, XLogP of 0.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-oxo-2,4-dihydro-1,2,4-benzotriazin-1-ium-3-one is sourced from PubChem (CID 91283805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).