cesium 5-amino-2-carboxyphenolate

C7H6CsNO3 — CID 23674816

IUPACcesium 5-amino-2-carboxyphenolate
SMILESNc1ccc(C(=O)O)c([O-])c1.[Cs+]
InChIInChI=1S/C7H7NO3.Cs/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1
InChIKeyCFGBTAPCDKNHJN-UHFFFAOYSA-M
MW285.03 g/mol
LogP-2.96
Rot. Bonds1

About cesium 5-amino-2-carboxyphenolate

cesium 5-amino-2-carboxyphenolate (PubChem CID 23674816) has the molecular formula C7H6CsNO3 and a molecular weight of 285.03 g/mol. Its IUPAC name is cesium 5-amino-2-carboxyphenolate.

Molecular Properties

Compound Namecesium 5-amino-2-carboxyphenolate
PubChem CID23674816
Molecular FormulaC7H6CsNO3
Molecular Weight285.03 g/mol
Exact Mass284.94
IUPAC Namecesium 5-amino-2-carboxyphenolate
SMILESNc1ccc(C(=O)O)c([O-])c1.[Cs+]
InChIInChI=1S/C7H7NO3.Cs/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1
InChIKeyCFGBTAPCDKNHJN-UHFFFAOYSA-M
XLogP-2.96
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.03
LogP ≤ 5-2.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(5-amino-2-carboxyphenyl)benzoic acid
CID 22096985
CID 131855870
CID 131855870
4-amino-2-hydroxybenzoic acid;dihydrochloride
CID 140557780
2-carboxy-5-methylphenolate
CID 54675829
CID 54715072
CID 54715072
(5-amino-2-carboxyphenyl)mercury
CID 3029231
4-amino-2-hydroxybenzoic acid;carbamic acid
CID 67980024
cesium 3-amino-4-carboxyphenolate
CID 23698247
lithium;4-amino-2-hydroxybenzoic acid;hydride
CID 173041117
bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate
CID 174768494
4-amino-2-chlorobenzoic acid;carbamic acid
CID 67980253
zinc;aniline;bis(2-carboxyphenolate)
CID 159754603

Frequently Asked Questions

What is the IUPAC name of cesium 5-amino-2-carboxyphenolate?
The IUPAC name of cesium 5-amino-2-carboxyphenolate (CID 23674816) is cesium 5-amino-2-carboxyphenolate.
What is the SMILES notation for cesium 5-amino-2-carboxyphenolate?
The canonical SMILES for cesium 5-amino-2-carboxyphenolate is Nc1ccc(C(=O)O)c([O-])c1.[Cs+].
What is the InChIKey of cesium 5-amino-2-carboxyphenolate?
The InChIKey is CFGBTAPCDKNHJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO3.Cs/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1.
What are the key properties of cesium 5-amino-2-carboxyphenolate?
cesium 5-amino-2-carboxyphenolate has a molecular weight of 285.03 g/mol, XLogP of -2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 5-amino-2-carboxyphenolate is sourced from PubChem (CID 23674816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).