2-carboxyphenolate;1,10-phenanthrolin-10-ium

C19H14N2O3 — CID 54696347

IUPAC2-carboxyphenolate;1,10-phenanthrolin-10-ium
SMILESO=C(O)c1ccccc1[O-].c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8N2.C7H6O3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-6-4-2-1-3-5(6)7(9)10/h1-8H;1-4,8H,(H,9,10)
InChIKeyBQNVFLJEMFKIED-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.66
Rot. Bonds1

About 2-carboxyphenolate;1,10-phenanthrolin-10-ium

2-carboxyphenolate;1,10-phenanthrolin-10-ium (PubChem CID 54696347) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-carboxyphenolate;1,10-phenanthrolin-10-ium.

Molecular Properties

Compound Name2-carboxyphenolate;1,10-phenanthrolin-10-ium
PubChem CID54696347
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name2-carboxyphenolate;1,10-phenanthrolin-10-ium
SMILESO=C(O)c1ccccc1[O-].c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8N2.C7H6O3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-6-4-2-1-3-5(6)7(9)10/h1-8H;1-4,8H,(H,9,10)
InChIKeyBQNVFLJEMFKIED-UHFFFAOYSA-N
XLogP2.66
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

tris(2-carboxyphenolate);lanthanum(3+);1,10-phenanthroline
CID 139240156
2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate
CID 139064950
tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)
CID 71445169
quinoline-7,8-dicarboxylic acid
CID 19101920
palladium;quinoline-8-carboxylic acid
CID 174945118
4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium
CID 139146685
triazanium;tris(2-carboxyphenolate)
CID 172802459
magnesium tris(2-carboxyphenolate)
CID 54714197
dilithium bis(2-carboxyphenolate)
CID 54690284
dicalcium bis(2-carboxyphenolate)
CID 158572383
2-carboxyphenolate;gold(1+)
CID 54682314
potassium 2-carboxyphenolate
CID 23689489

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;1,10-phenanthrolin-10-ium?
The IUPAC name of 2-carboxyphenolate;1,10-phenanthrolin-10-ium (CID 54696347) is 2-carboxyphenolate;1,10-phenanthrolin-10-ium.
What is the SMILES notation for 2-carboxyphenolate;1,10-phenanthrolin-10-ium?
The canonical SMILES for 2-carboxyphenolate;1,10-phenanthrolin-10-ium is O=C(O)c1ccccc1[O-].c1cnc2c(c1)ccc1ccc[nH+]c12.
What is the InChIKey of 2-carboxyphenolate;1,10-phenanthrolin-10-ium?
The InChIKey is BQNVFLJEMFKIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C7H6O3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-6-4-2-1-3-5(6)7(9)10/h1-8H;1-4,8H,(H,9,10).
What are the key properties of 2-carboxyphenolate;1,10-phenanthrolin-10-ium?
2-carboxyphenolate;1,10-phenanthrolin-10-ium has a molecular weight of 318.33 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;1,10-phenanthrolin-10-ium is sourced from PubChem (CID 54696347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).