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

C17H17BrN5O4+ — CID 71218673

IUPAC3-[[3-(2-bromoanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2c(Nc3ccccc3Br)[nH]o[n+]2=O)c1O
InChIInChI=1S/C17H16BrN5O4/c1-22(2)17(25)10-6-5-9-13(14(10)24)20-16-15(21-27-23(16)26)19-12-8-4-3-7-11(12)18/h3-9,20H,1-2H3,(H2-,19,21,24,25,26)/p+1
InChIKeyRBNDZWOVZVORHJ-UHFFFAOYSA-O
MW435.26 g/mol
LogP3.18
Rot. Bonds5

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

3-[[3-(2-bromoanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 71218673) has the molecular formula C17H17BrN5O4+ and a molecular weight of 435.26 g/mol. Its IUPAC name is 3-[[3-(2-bromoanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[3-(2-bromoanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID71218673
Molecular FormulaC17H17BrN5O4+
Molecular Weight435.26 g/mol
Exact Mass434.05
IUPAC Name3-[[3-(2-bromoanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2c(Nc3ccccc3Br)[nH]o[n+]2=O)c1O
InChIInChI=1S/C17H16BrN5O4/c1-22(2)17(25)10-6-5-9-13(14(10)24)20-16-15(21-27-23(16)26)19-12-8-4-3-7-11(12)18/h3-9,20H,1-2H3,(H2-,19,21,24,25,26)/p+1
InChIKeyRBNDZWOVZVORHJ-UHFFFAOYSA-O
XLogP3.18
TPSA116.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-bromoanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[3-(2-bromoanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 71218673) is 3-[[3-(2-bromoanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[3-(2-bromoanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[3-(2-bromoanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2c(Nc3ccccc3Br)[nH]o[n+]2=O)c1O.
What is the InChIKey of 3-[[3-(2-bromoanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is RBNDZWOVZVORHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16BrN5O4/c1-22(2)17(25)10-6-5-9-13(14(10)24)20-16-15(21-27-23(16)26)19-12-8-4-3-7-11(12)18/h3-9,20H,1-2H3,(H2-,19,21,24,25,26)/p+1.
What are the key properties of 3-[[3-(2-bromoanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[3-(2-bromoanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 435.26 g/mol, XLogP of 3.18, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-bromoanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 71218673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).