zinc;aniline;bis(2-carboxyphenolate)

C20H17NO6Zn — CID 159754603

IUPACzinc;aniline;bis(2-carboxyphenolate)
SMILESNc1ccccc1.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Zn+2]
InChIInChI=1S/2C7H6O3.C6H7N.Zn/c2*8-6-4-2-1-3-5(6)7(9)10;7-6-4-2-1-3-5-6;/h2*1-4,8H,(H,9,10);1-5H,7H2;/q;;;+2/p-2
InChIKeyNECBSRNBEKQGQM-UHFFFAOYSA-L
MW432.75 g/mol
LogP2.18
Rot. Bonds2

About zinc;aniline;bis(2-carboxyphenolate)

zinc;aniline;bis(2-carboxyphenolate) (PubChem CID 159754603) has the molecular formula C20H17NO6Zn and a molecular weight of 432.75 g/mol. Its IUPAC name is zinc;aniline;bis(2-carboxyphenolate).

Molecular Properties

Compound Namezinc;aniline;bis(2-carboxyphenolate)
PubChem CID159754603
Molecular FormulaC20H17NO6Zn
Molecular Weight432.75 g/mol
Exact Mass431.03
IUPAC Namezinc;aniline;bis(2-carboxyphenolate)
SMILESNc1ccccc1.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Zn+2]
InChIInChI=1S/2C7H6O3.C6H7N.Zn/c2*8-6-4-2-1-3-5(6)7(9)10;7-6-4-2-1-3-5-6;/h2*1-4,8H,(H,9,10);1-5H,7H2;/q;;;+2/p-2
InChIKeyNECBSRNBEKQGQM-UHFFFAOYSA-L
XLogP2.18
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.75
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze zinc;aniline;bis(2-carboxyphenolate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

copper bis(2-carboxyphenolate)
CID 54683201
2-carboxyphenolate;gold(1+)
CID 54682314
dimagnesium;tetrakis(2-carboxyphenolate)
CID 158207180
potassium 2-carboxyphenolate
CID 23689489
dicalcium bis(2-carboxyphenolate)
CID 158572383
dilithium bis(2-carboxyphenolate)
CID 54690284
magnesium tris(2-carboxyphenolate)
CID 54714197
triazanium;tris(2-carboxyphenolate)
CID 172802459
magnesium bis(2-carboxyphenolate)
CID 54684589
2-carboxyphenolate carbonate
CID 54676053
magnesium;bis(2-carboxyphenolate);trihydrate
CID 172729284
diazanium;bis(2-carboxyphenolate);oxovanadium
CID 173457908

Frequently Asked Questions

What is the IUPAC name of zinc;aniline;bis(2-carboxyphenolate)?
The IUPAC name of zinc;aniline;bis(2-carboxyphenolate) (CID 159754603) is zinc;aniline;bis(2-carboxyphenolate).
What is the SMILES notation for zinc;aniline;bis(2-carboxyphenolate)?
The canonical SMILES for zinc;aniline;bis(2-carboxyphenolate) is Nc1ccccc1.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Zn+2].
What is the InChIKey of zinc;aniline;bis(2-carboxyphenolate)?
The InChIKey is NECBSRNBEKQGQM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6O3.C6H7N.Zn/c2*8-6-4-2-1-3-5(6)7(9)10;7-6-4-2-1-3-5-6;/h2*1-4,8H,(H,9,10);1-5H,7H2;/q;;;+2/p-2.
What are the key properties of zinc;aniline;bis(2-carboxyphenolate)?
zinc;aniline;bis(2-carboxyphenolate) has a molecular weight of 432.75 g/mol, XLogP of 2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;aniline;bis(2-carboxyphenolate) is sourced from PubChem (CID 159754603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).