5-bromo-8-isocyanatoquinoxaline

C9H4BrN3O — CID 169352056

IUPAC5-bromo-8-isocyanatoquinoxaline
SMILESO=C=Nc1ccc(Br)c2nccnc12
InChIInChI=1S/C9H4BrN3O/c10-6-1-2-7(13-5-14)9-8(6)11-3-4-12-9/h1-4H
InChIKeyKNCXZEDAIMQERE-UHFFFAOYSA-N
MW250.06 g/mol
LogP2.36
Rot. Bonds1

About 5-bromo-8-isocyanatoquinoxaline

5-bromo-8-isocyanatoquinoxaline (PubChem CID 169352056) has the molecular formula C9H4BrN3O and a molecular weight of 250.06 g/mol. Its IUPAC name is 5-bromo-8-isocyanatoquinoxaline.

Molecular Properties

Compound Name5-bromo-8-isocyanatoquinoxaline
PubChem CID169352056
Molecular FormulaC9H4BrN3O
Molecular Weight250.06 g/mol
Exact Mass248.95
IUPAC Name5-bromo-8-isocyanatoquinoxaline
SMILESO=C=Nc1ccc(Br)c2nccnc12
InChIInChI=1S/C9H4BrN3O/c10-6-1-2-7(13-5-14)9-8(6)11-3-4-12-9/h1-4H
InChIKeyKNCXZEDAIMQERE-UHFFFAOYSA-N
XLogP2.36
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.06
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 5-bromo-8-isocyanatoquinoxaline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-isocyanatoquinoxaline?
The IUPAC name of 5-bromo-8-isocyanatoquinoxaline (CID 169352056) is 5-bromo-8-isocyanatoquinoxaline.
What is the SMILES notation for 5-bromo-8-isocyanatoquinoxaline?
The canonical SMILES for 5-bromo-8-isocyanatoquinoxaline is O=C=Nc1ccc(Br)c2nccnc12.
What is the InChIKey of 5-bromo-8-isocyanatoquinoxaline?
The InChIKey is KNCXZEDAIMQERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrN3O/c10-6-1-2-7(13-5-14)9-8(6)11-3-4-12-9/h1-4H.
What are the key properties of 5-bromo-8-isocyanatoquinoxaline?
5-bromo-8-isocyanatoquinoxaline has a molecular weight of 250.06 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-isocyanatoquinoxaline is sourced from PubChem (CID 169352056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).