CID 164979084

C₂₇H₂₅BrN₄O₆ — CID 164979084

About CID 164979084

CID 164979084 (PubChem CID 164979084) has the molecular formula C₂₇H₂₅BrN₄O₆ and a molecular weight of 583.44 g/mol.

Molecular Properties

• Compound Name: CID 164979084
• PubChem CID: 164979084
• Molecular Formula: C₂₇H₂₅BrN₄O₆
• Molecular Weight: 583.44 g/mol
• Exact Mass: 582.11
• IUPAC Name: —
• SMILES: C.COC(=O)c1cc(C#N)c2oc(-c3cccc(Br)c3C)nc2c1.COC(=O)c1cc(N)c(O)c(C#N)c1.[2H][2H]
• InChI: InChI=1S/C17H11BrN2O3.C9H8N2O3.CH4.H2/c1-9-12(4-3-5-13(9)18)16-20-14-7-10(17(21)22-2)6-11(8-19)15(14)23-16;1-14-9(13)5-2-6(4-10)8(12)7(11)3-5;;/h3-7H,1-2H3;2-3,12H,11H2,1H3;1H4;1H/i;;;1+1D
• InChIKey: FFEQVNKKFFAJDP-WCRIQIPBSA-N
• XLogP: 5.74
• TPSA: 172.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.44
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164979084?

The IUPAC name of CID 164979084 (CID 164979084) is not available.

What is the SMILES notation for CID 164979084?

The canonical SMILES for CID 164979084 is C.COC(=O)c1cc(C#N)c2oc(-c3cccc(Br)c3C)nc2c1.COC(=O)c1cc(N)c(O)c(C#N)c1.[2H][2H].

What is the InChIKey of CID 164979084?

The InChIKey is FFEQVNKKFFAJDP-WCRIQIPBSA-N. The full InChI is InChI=1S/C17H11BrN2O3.C9H8N2O3.CH4.H2/c1-9-12(4-3-5-13(9)18)16-20-14-7-10(17(21)22-2)6-11(8-19)15(14)23-16;1-14-9(13)5-2-6(4-10)8(12)7(11)3-5;;/h3-7H,1-2H3;2-3,12H,11H2,1H3;1H4;1H/i;;;1+1D.

What are the key properties of CID 164979084?

CID 164979084 has a molecular weight of 583.44 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164979084 is sourced from PubChem (CID 164979084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164979084 — identifiers, structure, computed properties (public domain)

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