disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride

C8H9NNa2O4 — CID 173081060

IUPACdisodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
SMILESNc1cc(C(=O)O)cc(C(=O)O)c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C8H7NO4.2Na.2H/c9-6-2-4(7(10)11)1-5(3-6)8(12)13;;;;/h1-3H,9H2,(H,10,11)(H,12,13);;;;/q;2*+1;2*-1
InChIKeyFSUHCRWEJITECR-UHFFFAOYSA-N
MW229.14 g/mol
LogP-5.10
Rot. Bonds2

About disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride

disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride (PubChem CID 173081060) has the molecular formula C8H9NNa2O4 and a molecular weight of 229.14 g/mol. Its IUPAC name is disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride.

Molecular Properties

Compound Namedisodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
PubChem CID173081060
Molecular FormulaC8H9NNa2O4
Molecular Weight229.14 g/mol
Exact Mass229.03
IUPAC Namedisodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
SMILESNc1cc(C(=O)O)cc(C(=O)O)c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C8H7NO4.2Na.2H/c9-6-2-4(7(10)11)1-5(3-6)8(12)13;;;;/h1-3H,9H2,(H,10,11)(H,12,13);;;;/q;2*+1;2*-1
InChIKeyFSUHCRWEJITECR-UHFFFAOYSA-N
XLogP-5.10
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.14
LogP ≤ 5-5.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
3-amino-5-carbonoperoxoylbenzoic acid
CID 58876276
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 159545650
3-amino-5-hydroxybenzoic acid;fluoromethane
CID 143667983
3-amino-5-phosphonobenzoic acid
CID 129396630

Frequently Asked Questions

What is the IUPAC name of disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride?
The IUPAC name of disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride (CID 173081060) is disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride.
What is the SMILES notation for disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride?
The canonical SMILES for disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride is Nc1cc(C(=O)O)cc(C(=O)O)c1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride?
The InChIKey is FSUHCRWEJITECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4.2Na.2H/c9-6-2-4(7(10)11)1-5(3-6)8(12)13;;;;/h1-3H,9H2,(H,10,11)(H,12,13);;;;/q;2*+1;2*-1.
What are the key properties of disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride?
disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride has a molecular weight of 229.14 g/mol, XLogP of -5.10, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride is sourced from PubChem (CID 173081060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).