2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile

C16H12Br4N2O2 — CID 10099820

About 2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile

2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile (PubChem CID 10099820) has the molecular formula C16H12Br4N2O2 and a molecular weight of 583.90 g/mol. Its IUPAC name is 2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile.

Molecular Properties

• Compound Name: 2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile
• PubChem CID: 10099820
• Molecular Formula: C16H12Br4N2O2
• Molecular Weight: 583.90 g/mol
• Exact Mass: 579.76
• IUPAC Name: 2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile
• SMILES: COc1ccc(OC)c2c1C(Br)C(Br)C(=C(C#N)C#N)C(Br)C2Br
• InChI: InChI=1S/C16H12Br4N2O2/c1-23-8-3-4-9(24-2)12-11(8)15(19)13(17)10(7(5-21)6-22)14(18)16(12)20/h3-4,13-16H,1-2H3
• InChIKey: HWZCMNZXINWQGF-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 66.04 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.90
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile?

The IUPAC name of 2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile (CID 10099820) is 2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile.

What is the SMILES notation for 2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile?

The canonical SMILES for 2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile is COc1ccc(OC)c2c1C(Br)C(Br)C(=C(C#N)C#N)C(Br)C2Br.

What is the InChIKey of 2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile?

The InChIKey is HWZCMNZXINWQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br4N2O2/c1-23-8-3-4-9(24-2)12-11(8)15(19)13(17)10(7(5-21)6-22)14(18)16(12)20/h3-4,13-16H,1-2H3.

What are the key properties of 2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile?

2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile has a molecular weight of 583.90 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile is sourced from PubChem (CID 10099820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).