tetrazole-5,5-dicarboxylic acid

C3H2N4O4 — CID 175357680

IUPACtetrazole-5,5-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)N=NN=N1
InChIInChI=1S/C3H2N4O4/c8-1(9)3(2(10)11)4-6-7-5-3/h(H,8,9)(H,10,11)
InChIKeyMRIXVEJSYKDNJW-UHFFFAOYSA-N
MW158.07 g/mol
LogP-0.32
Rot. Bonds2

About tetrazole-5,5-dicarboxylic acid

tetrazole-5,5-dicarboxylic acid (PubChem CID 175357680) has the molecular formula C3H2N4O4 and a molecular weight of 158.07 g/mol. Its IUPAC name is tetrazole-5,5-dicarboxylic acid.

Molecular Properties

Compound Nametetrazole-5,5-dicarboxylic acid
PubChem CID175357680
Molecular FormulaC3H2N4O4
Molecular Weight158.07 g/mol
Exact Mass158.01
IUPAC Nametetrazole-5,5-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)N=NN=N1
InChIInChI=1S/C3H2N4O4/c8-1(9)3(2(10)11)4-6-7-5-3/h(H,8,9)(H,10,11)
InChIKeyMRIXVEJSYKDNJW-UHFFFAOYSA-N
XLogP-0.32
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.07
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cobalt;bis(5-nitrotetrazole-5-carboxylic acid)
CID 163204022
azane;5-nitrotetrazole-5-carboxylic acid
CID 173025688
2-(5-aminotetrazol-5-yl)acetic acid
CID 21446547
5-(6-methyl-2-pyridinyl)tetrazole-5-carboxylic acid
CID 175297877
barium(2+);carbonic acid;hydrogen carbonate;yttrium(3+);dicarbonate
CID 174820064
strontium;barium(2+);carbonic acid;hydride
CID 173330589
carbonic acid;silicic acid
CID 87379550
2-hydroxyimidazole-2-carboxylic acid
CID 137357924
cubane-1-carboxylic acid;hydrochloride
CID 70462969
trans-(2R,3R)-1-bromo-2,3-dimethylcyclopropane-1-carboxylic acid
CID 155973326
sodium 5-cyanotetrazole-5-carboxylate
CID 139258249
5-amino-1,2-dihydrotetrazole-5-carboxylic acid
CID 139257961

Frequently Asked Questions

What is the IUPAC name of tetrazole-5,5-dicarboxylic acid?
The IUPAC name of tetrazole-5,5-dicarboxylic acid (CID 175357680) is tetrazole-5,5-dicarboxylic acid.
What is the SMILES notation for tetrazole-5,5-dicarboxylic acid?
The canonical SMILES for tetrazole-5,5-dicarboxylic acid is O=C(O)C1(C(=O)O)N=NN=N1.
What is the InChIKey of tetrazole-5,5-dicarboxylic acid?
The InChIKey is MRIXVEJSYKDNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N4O4/c8-1(9)3(2(10)11)4-6-7-5-3/h(H,8,9)(H,10,11).
What are the key properties of tetrazole-5,5-dicarboxylic acid?
tetrazole-5,5-dicarboxylic acid has a molecular weight of 158.07 g/mol, XLogP of -0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetrazole-5,5-dicarboxylic acid is sourced from PubChem (CID 175357680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).