4-[[5-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]phenol

C16H11BrN6O2 — CID 135414143

IUPAC4-[[5-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]phenol
SMILESOc1ccc(Nc2nc3nonc3nc2Nc2cccc(Br)c2)cc1
InChIInChI=1S/C16H11BrN6O2/c17-9-2-1-3-11(8-9)19-14-13(18-10-4-6-12(24)7-5-10)20-15-16(21-14)23-25-22-15/h1-8,24H,(H,18,20,22)(H,19,21,23)
InChIKeyUGSKFQBOTJTNJI-UHFFFAOYSA-N
MW399.21 g/mol
LogP3.97
Rot. Bonds4

About 4-[[5-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]phenol

4-[[5-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]phenol (PubChem CID 135414143) has the molecular formula C16H11BrN6O2 and a molecular weight of 399.21 g/mol. Its IUPAC name is 4-[[5-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]phenol.

Molecular Properties

Compound Name4-[[5-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]phenol
PubChem CID135414143
Molecular FormulaC16H11BrN6O2
Molecular Weight399.21 g/mol
Exact Mass398.01
IUPAC Name4-[[5-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]phenol
SMILESOc1ccc(Nc2nc3nonc3nc2Nc2cccc(Br)c2)cc1
InChIInChI=1S/C16H11BrN6O2/c17-9-2-1-3-11(8-9)19-14-13(18-10-4-6-12(24)7-5-10)20-15-16(21-14)23-25-22-15/h1-8,24H,(H,18,20,22)(H,19,21,23)
InChIKeyUGSKFQBOTJTNJI-UHFFFAOYSA-N
XLogP3.97
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]phenol?
The IUPAC name of 4-[[5-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]phenol (CID 135414143) is 4-[[5-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]phenol.
What is the SMILES notation for 4-[[5-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]phenol?
The canonical SMILES for 4-[[5-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]phenol is Oc1ccc(Nc2nc3nonc3nc2Nc2cccc(Br)c2)cc1.
What is the InChIKey of 4-[[5-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]phenol?
The InChIKey is UGSKFQBOTJTNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN6O2/c17-9-2-1-3-11(8-9)19-14-13(18-10-4-6-12(24)7-5-10)20-15-16(21-14)23-25-22-15/h1-8,24H,(H,18,20,22)(H,19,21,23).
What are the key properties of 4-[[5-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]phenol?
4-[[5-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]phenol has a molecular weight of 399.21 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]phenol is sourced from PubChem (CID 135414143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).