sodium 3,5-diaminobenzoate

C7H7N2NaO2 — CID 23703914

IUPACsodium 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C7H8N2O2.Na/c8-5-1-4(7(10)11)2-6(9)3-5;/h1-3H,8-9H2,(H,10,11);/q;+1/p-1
InChIKeyYUFMWWVMNUWMIB-UHFFFAOYSA-M
MW174.14 g/mol
LogP-3.78
Rot. Bonds1

About sodium 3,5-diaminobenzoate

sodium 3,5-diaminobenzoate (PubChem CID 23703914) has the molecular formula C7H7N2NaO2 and a molecular weight of 174.14 g/mol. Its IUPAC name is sodium 3,5-diaminobenzoate.

Molecular Properties

Compound Namesodium 3,5-diaminobenzoate
PubChem CID23703914
Molecular FormulaC7H7N2NaO2
Molecular Weight174.14 g/mol
Exact Mass174.04
IUPAC Namesodium 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C7H8N2O2.Na/c8-5-1-4(7(10)11)2-6(9)3-5;/h1-3H,8-9H2,(H,10,11);/q;+1/p-1
InChIKeyYUFMWWVMNUWMIB-UHFFFAOYSA-M
XLogP-3.78
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.14
LogP ≤ 5-3.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 3,5-diaminobenzoate 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

Ethyl 3-aminobenzoate
CID 11400
3-Aminobenzoic Acid
CID 7419
3,5-Diaminobenzoic acid
CID 12062
Sodium 4-aminobenzoate
CID 517441
4-Aminobenzoate
CID 4876
Anthranilate
CID 5459842
3-Nitrobenzoic acid, sodium salt
CID 70014
3,5-Dinitrobenzoic acid
CID 7433
tert-Butyl-3-aminobenzoate
CID 2737408
5-Aminoisophthalic acid
CID 66833
Benzoic acid, 3-amino-, methyl ester
CID 78274
3-Aminobenzoic acid, monosodium salt
CID 23662344

Frequently Asked Questions

What is the IUPAC name of sodium 3,5-diaminobenzoate?
The IUPAC name of sodium 3,5-diaminobenzoate (CID 23703914) is sodium 3,5-diaminobenzoate.
What is the SMILES notation for sodium 3,5-diaminobenzoate?
The canonical SMILES for sodium 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3,5-diaminobenzoate?
The InChIKey is YUFMWWVMNUWMIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8N2O2.Na/c8-5-1-4(7(10)11)2-6(9)3-5;/h1-3H,8-9H2,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 3,5-diaminobenzoate?
sodium 3,5-diaminobenzoate has a molecular weight of 174.14 g/mol, XLogP of -3.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-diaminobenzoate is sourced from PubChem (CID 23703914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).