CID 155723310

C₁₈H₁₁BBrNO₇ — CID 155723310

About CID 155723310

CID 155723310 (PubChem CID 155723310) has the molecular formula C₁₈H₁₁BBrNO₇ and a molecular weight of 444.00 g/mol.

Molecular Properties

• Compound Name: CID 155723310
• PubChem CID: 155723310
• Molecular Formula: C₁₈H₁₁BBrNO₇
• Molecular Weight: 444.00 g/mol
• Exact Mass: 442.98
• IUPAC Name: —
• SMILES: [B]c1c(O)c(O)c(O)c2c(C(=O)c3cc(Br)c(O)c(C#N)c3)c(C(C)O)oc12
• InChI: InChI=1S/C18H11BBrNO7/c1-5(22)17-9(10-14(25)16(27)15(26)11(19)18(10)28-17)13(24)6-2-7(4-21)12(23)8(20)3-6/h2-3,5,22-23,25-27H,1H3
• InChIKey: ZMHYGBCDHSIXTK-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 155.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.00
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 155723310?

The IUPAC name of CID 155723310 (CID 155723310) is not available.

What is the SMILES notation for CID 155723310?

The canonical SMILES for CID 155723310 is [B]c1c(O)c(O)c(O)c2c(C(=O)c3cc(Br)c(O)c(C#N)c3)c(C(C)O)oc12.

What is the InChIKey of CID 155723310?

The InChIKey is ZMHYGBCDHSIXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BBrNO7/c1-5(22)17-9(10-14(25)16(27)15(26)11(19)18(10)28-17)13(24)6-2-7(4-21)12(23)8(20)3-6/h2-3,5,22-23,25-27H,1H3.

What are the key properties of CID 155723310?

CID 155723310 has a molecular weight of 444.00 g/mol, XLogP of 1.97, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 155723310 is sourced from PubChem (CID 155723310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155723310 — identifiers, structure, computed properties (public domain)

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