7-bromo-3-chloro-5-nitroisoquinolin-6-ol

C9H4BrClN2O3 — CID 170968104

IUPAC7-bromo-3-chloro-5-nitroisoquinolin-6-ol
SMILESO=[N+]([O-])c1c(O)c(Br)cc2cnc(Cl)cc12
InChIInChI=1S/C9H4BrClN2O3/c10-6-1-4-3-12-7(11)2-5(4)8(9(6)14)13(15)16/h1-3,14H
InChIKeyIKEFBIHRMZNHFQ-UHFFFAOYSA-N
MW303.50 g/mol
LogP3.26
Rot. Bonds1

About 7-bromo-3-chloro-5-nitroisoquinolin-6-ol

7-bromo-3-chloro-5-nitroisoquinolin-6-ol (PubChem CID 170968104) has the molecular formula C9H4BrClN2O3 and a molecular weight of 303.50 g/mol. Its IUPAC name is 7-bromo-3-chloro-5-nitroisoquinolin-6-ol.

Molecular Properties

Compound Name7-bromo-3-chloro-5-nitroisoquinolin-6-ol
PubChem CID170968104
Molecular FormulaC9H4BrClN2O3
Molecular Weight303.50 g/mol
Exact Mass301.91
IUPAC Name7-bromo-3-chloro-5-nitroisoquinolin-6-ol
SMILESO=[N+]([O-])c1c(O)c(Br)cc2cnc(Cl)cc12
InChIInChI=1S/C9H4BrClN2O3/c10-6-1-4-3-12-7(11)2-5(4)8(9(6)14)13(15)16/h1-3,14H
InChIKeyIKEFBIHRMZNHFQ-UHFFFAOYSA-N
XLogP3.26
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-bromo-3-chloro-5-nitroisoquinolin-6-ol 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 7-bromo-3-chloro-5-nitroisoquinolin-6-ol?
The IUPAC name of 7-bromo-3-chloro-5-nitroisoquinolin-6-ol (CID 170968104) is 7-bromo-3-chloro-5-nitroisoquinolin-6-ol.
What is the SMILES notation for 7-bromo-3-chloro-5-nitroisoquinolin-6-ol?
The canonical SMILES for 7-bromo-3-chloro-5-nitroisoquinolin-6-ol is O=[N+]([O-])c1c(O)c(Br)cc2cnc(Cl)cc12.
What is the InChIKey of 7-bromo-3-chloro-5-nitroisoquinolin-6-ol?
The InChIKey is IKEFBIHRMZNHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClN2O3/c10-6-1-4-3-12-7(11)2-5(4)8(9(6)14)13(15)16/h1-3,14H.
What are the key properties of 7-bromo-3-chloro-5-nitroisoquinolin-6-ol?
7-bromo-3-chloro-5-nitroisoquinolin-6-ol has a molecular weight of 303.50 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-chloro-5-nitroisoquinolin-6-ol is sourced from PubChem (CID 170968104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).