benzoic acid;copper(1+);bis(pyridine-2-carboxylic acid)

C19H15CuN2O6 — CID 161261554

IUPACbenzoic acid;copper(1+);bis(pyridine-2-carboxylic acid)
SMILESO=C(O)c1[c-]cccc1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Cu+]
InChIInChI=1S/C7H5O2.2C6H5NO2.Cu/c8-7(9)6-4-2-1-3-5-6;2*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);/q-1;;;+1
InChIKeyLTTGYNZIUCMUFG-UHFFFAOYSA-N
MW430.88 g/mol
LogP2.74
Rot. Bonds3

About benzoic acid;copper(1+);bis(pyridine-2-carboxylic acid)

benzoic acid;copper(1+);bis(pyridine-2-carboxylic acid) (PubChem CID 161261554) has the molecular formula C19H15CuN2O6 and a molecular weight of 430.88 g/mol. Its IUPAC name is benzoic acid;copper(1+);bis(pyridine-2-carboxylic acid).

Molecular Properties

Compound Namebenzoic acid;copper(1+);bis(pyridine-2-carboxylic acid)
PubChem CID161261554
Molecular FormulaC19H15CuN2O6
Molecular Weight430.88 g/mol
Exact Mass430.02
IUPAC Namebenzoic acid;copper(1+);bis(pyridine-2-carboxylic acid)
SMILESO=C(O)c1[c-]cccc1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Cu+]
InChIInChI=1S/C7H5O2.2C6H5NO2.Cu/c8-7(9)6-4-2-1-3-5-6;2*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);/q-1;;;+1
InChIKeyLTTGYNZIUCMUFG-UHFFFAOYSA-N
XLogP2.74
TPSA137.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.88
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 benzoic acid;copper(1+);bis(pyridine-2-carboxylic acid)?
The IUPAC name of benzoic acid;copper(1+);bis(pyridine-2-carboxylic acid) (CID 161261554) is benzoic acid;copper(1+);bis(pyridine-2-carboxylic acid).
What is the SMILES notation for benzoic acid;copper(1+);bis(pyridine-2-carboxylic acid)?
The canonical SMILES for benzoic acid;copper(1+);bis(pyridine-2-carboxylic acid) is O=C(O)c1[c-]cccc1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Cu+].
What is the InChIKey of benzoic acid;copper(1+);bis(pyridine-2-carboxylic acid)?
The InChIKey is LTTGYNZIUCMUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5O2.2C6H5NO2.Cu/c8-7(9)6-4-2-1-3-5-6;2*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);/q-1;;;+1.
What are the key properties of benzoic acid;copper(1+);bis(pyridine-2-carboxylic acid)?
benzoic acid;copper(1+);bis(pyridine-2-carboxylic acid) has a molecular weight of 430.88 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;copper(1+);bis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 161261554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).