sodium 2,5-diaminobenzoate

C7H7N2NaO2 — CID 172707427

IUPACsodium 2,5-diaminobenzoate
SMILESNc1ccc(N)c(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C7H8N2O2.Na/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3H,8-9H2,(H,10,11);/q;+1/p-1
InChIKeyDTVMADSFPUBBNJ-UHFFFAOYSA-M
MW174.14 g/mol
LogP-3.78
Rot. Bonds1

About sodium 2,5-diaminobenzoate

sodium 2,5-diaminobenzoate (PubChem CID 172707427) has the molecular formula C7H7N2NaO2 and a molecular weight of 174.14 g/mol. Its IUPAC name is sodium 2,5-diaminobenzoate.

Molecular Properties

Compound Namesodium 2,5-diaminobenzoate
PubChem CID172707427
Molecular FormulaC7H7N2NaO2
Molecular Weight174.14 g/mol
Exact Mass174.04
IUPAC Namesodium 2,5-diaminobenzoate
SMILESNc1ccc(N)c(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C7H8N2O2.Na/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3H,8-9H2,(H,10,11);/q;+1/p-1
InChIKeyDTVMADSFPUBBNJ-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'}

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Related Compounds

2-amino-5-iodobenzoate
CID 6919461
potassium 2-amino-5-sulfobenzoate
CID 101305590
2-amino-4,5-dibromobenzoate
CID 7020620
2-aminobenzoate
CID 5459842
2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride
CID 22593136
potassium 3,4-diaminobenzoate
CID 67545593
CID 66898035
CID 66898035
(2,5-diaminophenyl)-(2-fluorophenyl)methanone
CID 526486
(2-chlorophenyl)-(2,5-diaminophenyl)methanone;hydrochloride
CID 6429540
5-amino-2-butoxybenzoate
CID 23167453
5-amino-1H-indole-3-carboxylate
CID 36690512
tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121

Frequently Asked Questions

What is the IUPAC name of sodium 2,5-diaminobenzoate?
The IUPAC name of sodium 2,5-diaminobenzoate (CID 172707427) is sodium 2,5-diaminobenzoate.
What is the SMILES notation for sodium 2,5-diaminobenzoate?
The canonical SMILES for sodium 2,5-diaminobenzoate is Nc1ccc(N)c(C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2,5-diaminobenzoate?
The InChIKey is DTVMADSFPUBBNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8N2O2.Na/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3H,8-9H2,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 2,5-diaminobenzoate?
sodium 2,5-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 2,5-diaminobenzoate is sourced from PubChem (CID 172707427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).