zinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide

C23H17Br2N5Zn — CID 157372617

IUPACzinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide
SMILESC.Cc1cc2cccc(Br)c2cn1.[C-]#N.[C-]#N.[C-]#[N+]c1cc2cccc(Br)c2cn1.[Zn+2]
InChIInChI=1S/C10H5BrN2.C10H8BrN.2CN.CH4.Zn/c1-12-10-5-7-3-2-4-9(11)8(7)6-13-10;1-7-5-8-3-2-4-10(11)9(8)6-12-7;2*1-2;;/h2-6H;2-6H,1H3;;;1H4;/q;;2*-1;;+2
InChIKeyBMZFCICQACWQPJ-UHFFFAOYSA-N
MW588.62 g/mol
LogP7.68
Rot. Bonds

About zinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide

zinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide (PubChem CID 157372617) has the molecular formula C23H17Br2N5Zn and a molecular weight of 588.62 g/mol. Its IUPAC name is zinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide.

Molecular Properties

Compound Namezinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide
PubChem CID157372617
Molecular FormulaC23H17Br2N5Zn
Molecular Weight588.62 g/mol
Exact Mass584.91
IUPAC Namezinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide
SMILESC.Cc1cc2cccc(Br)c2cn1.[C-]#N.[C-]#N.[C-]#[N+]c1cc2cccc(Br)c2cn1.[Zn+2]
InChIInChI=1S/C10H5BrN2.C10H8BrN.2CN.CH4.Zn/c1-12-10-5-7-3-2-4-9(11)8(7)6-13-10;1-7-5-8-3-2-4-10(11)9(8)6-12-7;2*1-2;;/h2-6H;2-6H,1H3;;;1H4;/q;;2*-1;;+2
InChIKeyBMZFCICQACWQPJ-UHFFFAOYSA-N
XLogP7.68
TPSA77.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-(2-pyridyl)-1-isoquinolyl]benzamidine
CID 463105
5-(3-Bromo-phenyl)-7-(6-dimethylamino-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 10895093
5-(3-Bromo-phenyl)-7-(6-dimethylamino-pyridin-3-yl)-6-pentyl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 11306409
N-(5-Bromo-isoquinolin-1-yl)-guanidine
CID 44339233
3-methyl-N-[3-(2-pyridyl)-1-isoquinolyl]benzamidine
CID 462569
1-Amino-5-bromoisoquinoline
CID 33778566
5-Bromoisoquinolin-3-amine
CID 53418447
8-Bromoisoquinolin-1-amine
CID 74892169
N'-(5-methyl-3-phenyl-1-isoquinolinyl)-2-pyridinecarboximidamide
CID 6858772
4-methyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)benzenecarboximidamide
CID 10042766
2-methyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyridine-4-carboximidamide
CID 44363599
6-methyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyridine-2-carboximidamide
CID 44363600

Frequently Asked Questions

What is the IUPAC name of zinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide?
The IUPAC name of zinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide (CID 157372617) is zinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide.
What is the SMILES notation for zinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide?
The canonical SMILES for zinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide is C.Cc1cc2cccc(Br)c2cn1.[C-]#N.[C-]#N.[C-]#[N+]c1cc2cccc(Br)c2cn1.[Zn+2].
What is the InChIKey of zinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide?
The InChIKey is BMZFCICQACWQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrN2.C10H8BrN.2CN.CH4.Zn/c1-12-10-5-7-3-2-4-9(11)8(7)6-13-10;1-7-5-8-3-2-4-10(11)9(8)6-12-7;2*1-2;;/h2-6H;2-6H,1H3;;;1H4;/q;;2*-1;;+2.
What are the key properties of zinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide?
zinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide has a molecular weight of 588.62 g/mol, XLogP of 7.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide is sourced from PubChem (CID 157372617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).