5-bromobenzene-1,3-dicarbonitrile;5-bromobenzene-1,3-dicarboxamide;dichloro(deuterio)methane;fluoromethane;oxalyl dichloride

C20H15Br2Cl4FN4O4 — CID 157357363

About 5-bromobenzene-1,3-dicarbonitrile;5-bromobenzene-1,3-dicarboxamide;dichloro(deuterio)methane;fluoromethane;oxalyl dichloride

5-bromobenzene-1,3-dicarbonitrile;5-bromobenzene-1,3-dicarboxamide;dichloro(deuterio)methane;fluoromethane;oxalyl dichloride (PubChem CID 157357363) has the molecular formula C20H15Br2Cl4FN4O4 and a molecular weight of 696.99 g/mol. Its IUPAC name is 5-bromobenzene-1,3-dicarbonitrile;5-bromobenzene-1,3-dicarboxamide;dichloro(deuterio)methane;fluoromethane;oxalyl dichloride.

Molecular Properties

• Compound Name: 5-bromobenzene-1,3-dicarbonitrile;5-bromobenzene-1,3-dicarboxamide;dichloro(deuterio)methane;fluoromethane;oxalyl dichloride
• PubChem CID: 157357363
• Molecular Formula: C20H15Br2Cl4FN4O4
• Molecular Weight: 696.99 g/mol
• Exact Mass: 692.83
• IUPAC Name: 5-bromobenzene-1,3-dicarbonitrile;5-bromobenzene-1,3-dicarboxamide;dichloro(deuterio)methane;fluoromethane;oxalyl dichloride
• SMILES: CF.N#Cc1cc(Br)cc(C#N)c1.NC(=O)c1cc(Br)cc(C(N)=O)c1.O=C(Cl)C(=O)Cl.[2H]C(Cl)Cl
• InChI: InChI=1S/C8H7BrN2O2.C8H3BrN2.C2Cl2O2.CH2Cl2.CH3F/c9-6-2-4(7(10)12)1-5(3-6)8(11)13;9-8-2-6(4-10)1-7(3-8)5-11;3-1(5)2(4)6;2-1-3;1-2/h1-3H,(H2,10,12)(H2,11,13);1-3H;;1H2;1H3/i;;;1D
• InChIKey: BIGAECDVKKFRRU-JLMMQWLNSA-N
• XLogP: 5.36
• TPSA: 167.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.99
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromobenzene-1,3-dicarbonitrile;5-bromobenzene-1,3-dicarboxamide;dichloro(deuterio)methane;fluoromethane;oxalyl dichloride?

The IUPAC name of 5-bromobenzene-1,3-dicarbonitrile;5-bromobenzene-1,3-dicarboxamide;dichloro(deuterio)methane;fluoromethane;oxalyl dichloride (CID 157357363) is 5-bromobenzene-1,3-dicarbonitrile;5-bromobenzene-1,3-dicarboxamide;dichloro(deuterio)methane;fluoromethane;oxalyl dichloride.

What is the SMILES notation for 5-bromobenzene-1,3-dicarbonitrile;5-bromobenzene-1,3-dicarboxamide;dichloro(deuterio)methane;fluoromethane;oxalyl dichloride?

The canonical SMILES for 5-bromobenzene-1,3-dicarbonitrile;5-bromobenzene-1,3-dicarboxamide;dichloro(deuterio)methane;fluoromethane;oxalyl dichloride is CF.N#Cc1cc(Br)cc(C#N)c1.NC(=O)c1cc(Br)cc(C(N)=O)c1.O=C(Cl)C(=O)Cl.[2H]C(Cl)Cl.

What is the InChIKey of 5-bromobenzene-1,3-dicarbonitrile;5-bromobenzene-1,3-dicarboxamide;dichloro(deuterio)methane;fluoromethane;oxalyl dichloride?

The InChIKey is BIGAECDVKKFRRU-JLMMQWLNSA-N. The full InChI is InChI=1S/C8H7BrN2O2.C8H3BrN2.C2Cl2O2.CH2Cl2.CH3F/c9-6-2-4(7(10)12)1-5(3-6)8(11)13;9-8-2-6(4-10)1-7(3-8)5-11;3-1(5)2(4)6;2-1-3;1-2/h1-3H,(H2,10,12)(H2,11,13);1-3H;;1H2;1H3/i;;;1D;.

What are the key properties of 5-bromobenzene-1,3-dicarbonitrile;5-bromobenzene-1,3-dicarboxamide;dichloro(deuterio)methane;fluoromethane;oxalyl dichloride?

5-bromobenzene-1,3-dicarbonitrile;5-bromobenzene-1,3-dicarboxamide;dichloro(deuterio)methane;fluoromethane;oxalyl dichloride has a molecular weight of 696.99 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromobenzene-1,3-dicarbonitrile;5-bromobenzene-1,3-dicarboxamide;dichloro(deuterio)methane;fluoromethane;oxalyl dichloride is sourced from PubChem (CID 157357363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).