cesium 3-amino-4-carboxyphenolate

C7H6CsNO3 — CID 23698247

IUPACcesium 3-amino-4-carboxyphenolate
SMILESNc1cc([O-])ccc1C(=O)O.[Cs+]
InChIInChI=1S/C7H7NO3.Cs/c8-6-3-4(9)1-2-5(6)7(10)11;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1
InChIKeyHEQIGOAOTIUPKP-UHFFFAOYSA-M
MW285.03 g/mol
LogP-2.96
Rot. Bonds1

About cesium 3-amino-4-carboxyphenolate

cesium 3-amino-4-carboxyphenolate (PubChem CID 23698247) has the molecular formula C7H6CsNO3 and a molecular weight of 285.03 g/mol. Its IUPAC name is cesium 3-amino-4-carboxyphenolate.

Molecular Properties

Compound Namecesium 3-amino-4-carboxyphenolate
PubChem CID23698247
Molecular FormulaC7H6CsNO3
Molecular Weight285.03 g/mol
Exact Mass284.94
IUPAC Namecesium 3-amino-4-carboxyphenolate
SMILESNc1cc([O-])ccc1C(=O)O.[Cs+]
InChIInChI=1S/C7H7NO3.Cs/c8-6-3-4(9)1-2-5(6)7(10)11;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1
InChIKeyHEQIGOAOTIUPKP-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

tris(2-aminoterephthalic acid);iron
CID 146020005
cesium 5-amino-2-carboxyphenolate
CID 23674816
3-amino-4-carboxybenzenesulfinate
CID 57010067
3-carboxy-4-methylphenolate
CID 54720119
4-carboxy-3-nitrophenolate
CID 54708016
2-amino-4-ethanethioylbenzoic acid
CID 174647999
2-amino-4-(2-methylprop-1-enyl)benzoic acid
CID 138696621
2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
CID 928521
dipotassium;benzene-1,2,3,4-tetramine;3,6-dicarboxybenzene-1,2-diolate
CID 66739034
2-amino-4-(1-iodoethyl)benzoic acid
CID 174433764
2-amino-4-propanoylbenzoic acid
CID 119001727
2-amino-4-(2-iodoethyl)benzoic acid
CID 150187722

Frequently Asked Questions

What is the IUPAC name of cesium 3-amino-4-carboxyphenolate?
The IUPAC name of cesium 3-amino-4-carboxyphenolate (CID 23698247) is cesium 3-amino-4-carboxyphenolate.
What is the SMILES notation for cesium 3-amino-4-carboxyphenolate?
The canonical SMILES for cesium 3-amino-4-carboxyphenolate is Nc1cc([O-])ccc1C(=O)O.[Cs+].
What is the InChIKey of cesium 3-amino-4-carboxyphenolate?
The InChIKey is HEQIGOAOTIUPKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO3.Cs/c8-6-3-4(9)1-2-5(6)7(10)11;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1.
What are the key properties of cesium 3-amino-4-carboxyphenolate?
cesium 3-amino-4-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 3-amino-4-carboxyphenolate is sourced from PubChem (CID 23698247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).