3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C17H17BrN5O5+ — CID 89383752

IUPAC3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2[nH]o[n+](=O)c2N(O)c2ccccc2Br)c1O
InChIInChI=1S/C17H16BrN5O5/c1-21(2)17(25)10-6-5-8-12(14(10)24)19-15-16(23(27)28-20-15)22(26)13-9-4-3-7-11(13)18/h3-9H,1-2H3,(H3-,19,20,24,25,26,27)/p+1
InChIKeyVDUZEMDTIIWWED-UHFFFAOYSA-O
MW451.26 g/mol
LogP2.96
Rot. Bonds5

About 3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 89383752) has the molecular formula C17H17BrN5O5+ and a molecular weight of 451.26 g/mol. Its IUPAC name is 3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID89383752
Molecular FormulaC17H17BrN5O5+
Molecular Weight451.26 g/mol
Exact Mass450.04
IUPAC Name3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2[nH]o[n+](=O)c2N(O)c2ccccc2Br)c1O
InChIInChI=1S/C17H16BrN5O5/c1-21(2)17(25)10-6-5-8-12(14(10)24)19-15-16(23(27)28-20-15)22(26)13-9-4-3-7-11(13)18/h3-9H,1-2H3,(H3-,19,20,24,25,26,27)/p+1
InChIKeyVDUZEMDTIIWWED-UHFFFAOYSA-O
XLogP2.96
TPSA127.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 89383752) is 3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2[nH]o[n+](=O)c2N(O)c2ccccc2Br)c1O.
What is the InChIKey of 3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is VDUZEMDTIIWWED-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16BrN5O5/c1-21(2)17(25)10-6-5-8-12(14(10)24)19-15-16(23(27)28-20-15)22(26)13-9-4-3-7-11(13)18/h3-9H,1-2H3,(H3-,19,20,24,25,26,27)/p+1.
What are the key properties of 3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 451.26 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 89383752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).