cesium 3-aminobenzoate

C7H6CsNO2 — CID 134897140

IUPACcesium 3-aminobenzoate
SMILESNc1cccc(C(=O)[O-])c1.[Cs+]
InChIInChI=1S/C7H7NO2.Cs/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,8H2,(H,9,10);/q;+1/p-1
InChIKeyKSFOEEWWWSFJCA-UHFFFAOYSA-M
MW269.04 g/mol
LogP-3.36
Rot. Bonds1

About cesium 3-aminobenzoate

cesium 3-aminobenzoate (PubChem CID 134897140) has the molecular formula C7H6CsNO2 and a molecular weight of 269.04 g/mol. Its IUPAC name is cesium 3-aminobenzoate.

Molecular Properties

Compound Namecesium 3-aminobenzoate
PubChem CID134897140
Molecular FormulaC7H6CsNO2
Molecular Weight269.04 g/mol
Exact Mass268.95
IUPAC Namecesium 3-aminobenzoate
SMILESNc1cccc(C(=O)[O-])c1.[Cs+]
InChIInChI=1S/C7H7NO2.Cs/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,8H2,(H,9,10);/q;+1/p-1
InChIKeyKSFOEEWWWSFJCA-UHFFFAOYSA-M
XLogP-3.36
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.04
LogP ≤ 5-3.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cesium 3-aminobenzoate 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

bis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+)
CID 139088008
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
(3-aminobenzoyl)azanium
CID 142343873
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
3-aminobenzoic acid;azane
CID 159954068
1-(3-aminophenyl)-2-phenylethane-1,2-dione
CID 18944432
[3-(3-aminobenzoyl)phenyl]-(3-aminophenyl)methanone;hydrochloride
CID 19019928
(3-aminophenyl)-phenylmethanone
CID 17817
3-[1-(3-aminophenyl)-2,2-diphenylethenyl]aniline
CID 10428749
potassium 3,4-diaminobenzoate
CID 67545593
3-[(E)-2-(3-aminophenyl)-1,2-diphenylethenyl]aniline
CID 101105697

Frequently Asked Questions

What is the IUPAC name of cesium 3-aminobenzoate?
The IUPAC name of cesium 3-aminobenzoate (CID 134897140) is cesium 3-aminobenzoate.
What is the SMILES notation for cesium 3-aminobenzoate?
The canonical SMILES for cesium 3-aminobenzoate is Nc1cccc(C(=O)[O-])c1.[Cs+].
What is the InChIKey of cesium 3-aminobenzoate?
The InChIKey is KSFOEEWWWSFJCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO2.Cs/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,8H2,(H,9,10);/q;+1/p-1.
What are the key properties of cesium 3-aminobenzoate?
cesium 3-aminobenzoate has a molecular weight of 269.04 g/mol, XLogP of -3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 3-aminobenzoate is sourced from PubChem (CID 134897140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).