bromobenzene;nitrobenzene;yttrium

C12H8BrNO2Y-2 — CID 134852168

IUPACbromobenzene;nitrobenzene;yttrium
SMILESBrc1[c-]cccc1.O=[N+]([O-])c1[c-]cccc1.[Y]
InChIInChI=1S/C6H4Br.C6H4NO2.Y/c7-6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6;/h1-4H;1-4H;/q2*-1;
InChIKeyXHFNNSHWFMWBON-UHFFFAOYSA-N
MW367.01 g/mol
LogP3.64
Rot. Bonds1

About bromobenzene;nitrobenzene;yttrium

bromobenzene;nitrobenzene;yttrium (PubChem CID 134852168) has the molecular formula C12H8BrNO2Y-2 and a molecular weight of 367.01 g/mol. Its IUPAC name is bromobenzene;nitrobenzene;yttrium.

Molecular Properties

Compound Namebromobenzene;nitrobenzene;yttrium
PubChem CID134852168
Molecular FormulaC12H8BrNO2Y-2
Molecular Weight367.01 g/mol
Exact Mass365.88
IUPAC Namebromobenzene;nitrobenzene;yttrium
SMILESBrc1[c-]cccc1.O=[N+]([O-])c1[c-]cccc1.[Y]
InChIInChI=1S/C6H4Br.C6H4NO2.Y/c7-6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6;/h1-4H;1-4H;/q2*-1;
InChIKeyXHFNNSHWFMWBON-UHFFFAOYSA-N
XLogP3.64
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.01
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromobenzene;nitrobenzene;yttrium?
The IUPAC name of bromobenzene;nitrobenzene;yttrium (CID 134852168) is bromobenzene;nitrobenzene;yttrium.
What is the SMILES notation for bromobenzene;nitrobenzene;yttrium?
The canonical SMILES for bromobenzene;nitrobenzene;yttrium is Brc1[c-]cccc1.O=[N+]([O-])c1[c-]cccc1.[Y].
What is the InChIKey of bromobenzene;nitrobenzene;yttrium?
The InChIKey is XHFNNSHWFMWBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br.C6H4NO2.Y/c7-6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6;/h1-4H;1-4H;/q2*-1;.
What are the key properties of bromobenzene;nitrobenzene;yttrium?
bromobenzene;nitrobenzene;yttrium has a molecular weight of 367.01 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;nitrobenzene;yttrium is sourced from PubChem (CID 134852168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).