benzene;iridium;pyridine-2-carboxylic acid

C12H10IrNO2- — CID 175281168

IUPACbenzene;iridium;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[Ir].[c-]1ccccc1
InChIInChI=1S/C6H5NO2.C6H5.Ir/c8-6(9)5-3-1-2-4-7-5;1-2-4-6-5-3-1;/h1-4H,(H,8,9);1-5H;/q;-1;
InChIKeyMXQDYRLUPSFKJV-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.26
Rot. Bonds1

About benzene;iridium;pyridine-2-carboxylic acid

benzene;iridium;pyridine-2-carboxylic acid (PubChem CID 175281168) has the molecular formula C12H10IrNO2- and a molecular weight of 392.43 g/mol. Its IUPAC name is benzene;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Namebenzene;iridium;pyridine-2-carboxylic acid
PubChem CID175281168
Molecular FormulaC12H10IrNO2-
Molecular Weight392.43 g/mol
Exact Mass393.03
IUPAC Namebenzene;iridium;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[Ir].[c-]1ccccc1
InChIInChI=1S/C6H5NO2.C6H5.Ir/c8-6(9)5-3-1-2-4-7-5;1-2-4-6-5-3-1;/h1-4H,(H,8,9);1-5H;/q;-1;
InChIKeyMXQDYRLUPSFKJV-UHFFFAOYSA-N
XLogP2.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;iridium;pyridine-2-carboxylic acid?
The IUPAC name of benzene;iridium;pyridine-2-carboxylic acid (CID 175281168) is benzene;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for benzene;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for benzene;iridium;pyridine-2-carboxylic acid is O=C(O)c1ccccn1.[Ir].[c-]1ccccc1.
What is the InChIKey of benzene;iridium;pyridine-2-carboxylic acid?
The InChIKey is MXQDYRLUPSFKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C6H5.Ir/c8-6(9)5-3-1-2-4-7-5;1-2-4-6-5-3-1;/h1-4H,(H,8,9);1-5H;/q;-1;.
What are the key properties of benzene;iridium;pyridine-2-carboxylic acid?
benzene;iridium;pyridine-2-carboxylic acid has a molecular weight of 392.43 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 175281168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).