CID 160722501

C13H8Br4F7N4O6P — CID 160722501

IUPAC—
SMILESO=P(Br)(Br)Br.O=[N+]([O-])c1cnc(Br)c(C(F)(F)F)c1.O=c1[nH]cc([N+](=O)[O-])cc1C(F)(F)F.[2H]CF
InChIInChI=1S/C6H2BrF3N2O2.C6H3F3N2O3.CH3F.Br3OP/c7-5-4(6(8,9)10)1-3(2-11-5)12(13)14;7-6(8,9)4-1-3(11(13)14)2-10-5(4)12;1-2;1-5(2,3)4/h1-2H;1-2H,(H,10,12);1H3;/i;;1D;
InChIKeyRTGZIYOXKFAPOR-XZVVQQHRSA-N
MW800.81 g/mol
LogP7.94
Rot. Bonds2

About CID 160722501

CID 160722501 (PubChem CID 160722501) has the molecular formula C13H8Br4F7N4O6P and a molecular weight of 800.81 g/mol.

Molecular Properties

Compound NameCID 160722501
PubChem CID160722501
Molecular FormulaC13H8Br4F7N4O6P
Molecular Weight800.81 g/mol
Exact Mass796.69
IUPAC Name—
SMILESO=P(Br)(Br)Br.O=[N+]([O-])c1cnc(Br)c(C(F)(F)F)c1.O=c1[nH]cc([N+](=O)[O-])cc1C(F)(F)F.[2H]CF
InChIInChI=1S/C6H2BrF3N2O2.C6H3F3N2O3.CH3F.Br3OP/c7-5-4(6(8,9)10)1-3(2-11-5)12(13)14;7-6(8,9)4-1-3(11(13)14)2-10-5(4)12;1-2;1-5(2,3)4/h1-2H;1-2H,(H,10,12);1H3;/i;;1D;
InChIKeyRTGZIYOXKFAPOR-XZVVQQHRSA-N
XLogP7.94
TPSA149.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.81
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160722501?
The IUPAC name of CID 160722501 (CID 160722501) is not available.
What is the SMILES notation for CID 160722501?
The canonical SMILES for CID 160722501 is O=P(Br)(Br)Br.O=[N+]([O-])c1cnc(Br)c(C(F)(F)F)c1.O=c1[nH]cc([N+](=O)[O-])cc1C(F)(F)F.[2H]CF.
What is the InChIKey of CID 160722501?
The InChIKey is RTGZIYOXKFAPOR-XZVVQQHRSA-N. The full InChI is InChI=1S/C6H2BrF3N2O2.C6H3F3N2O3.CH3F.Br3OP/c7-5-4(6(8,9)10)1-3(2-11-5)12(13)14;7-6(8,9)4-1-3(11(13)14)2-10-5(4)12;1-2;1-5(2,3)4/h1-2H;1-2H,(H,10,12);1H3;/i;;1D;.
What are the key properties of CID 160722501?
CID 160722501 has a molecular weight of 800.81 g/mol, XLogP of 7.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160722501 is sourced from PubChem (CID 160722501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).