3-(tetrazol-5-ylideneamino)benzoic acid

C8H5N5O2 — CID 135368441

IUPAC3-(tetrazol-5-ylideneamino)benzoic acid
SMILESO=C(O)c1cccc(N=C2N=NN=N2)c1
InChIInChI=1S/C8H5N5O2/c14-7(15)5-2-1-3-6(4-5)9-8-10-12-13-11-8/h1-4H,(H,14,15)
InChIKeyUWRCLBWGPMVMDC-UHFFFAOYSA-N
MW203.16 g/mol
LogP2.21
Rot. Bonds2

About 3-(tetrazol-5-ylideneamino)benzoic acid

3-(tetrazol-5-ylideneamino)benzoic acid (PubChem CID 135368441) has the molecular formula C8H5N5O2 and a molecular weight of 203.16 g/mol. Its IUPAC name is 3-(tetrazol-5-ylideneamino)benzoic acid.

Molecular Properties

Compound Name3-(tetrazol-5-ylideneamino)benzoic acid
PubChem CID135368441
Molecular FormulaC8H5N5O2
Molecular Weight203.16 g/mol
Exact Mass203.04
IUPAC Name3-(tetrazol-5-ylideneamino)benzoic acid
SMILESO=C(O)c1cccc(N=C2N=NN=N2)c1
InChIInChI=1S/C8H5N5O2/c14-7(15)5-2-1-3-6(4-5)9-8-10-12-13-11-8/h1-4H,(H,14,15)
InChIKeyUWRCLBWGPMVMDC-UHFFFAOYSA-N
XLogP2.21
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(tetrazol-5-ylideneamino)benzoic acid?
The IUPAC name of 3-(tetrazol-5-ylideneamino)benzoic acid (CID 135368441) is 3-(tetrazol-5-ylideneamino)benzoic acid.
What is the SMILES notation for 3-(tetrazol-5-ylideneamino)benzoic acid?
The canonical SMILES for 3-(tetrazol-5-ylideneamino)benzoic acid is O=C(O)c1cccc(N=C2N=NN=N2)c1.
What is the InChIKey of 3-(tetrazol-5-ylideneamino)benzoic acid?
The InChIKey is UWRCLBWGPMVMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O2/c14-7(15)5-2-1-3-6(4-5)9-8-10-12-13-11-8/h1-4H,(H,14,15).
What are the key properties of 3-(tetrazol-5-ylideneamino)benzoic acid?
3-(tetrazol-5-ylideneamino)benzoic acid has a molecular weight of 203.16 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tetrazol-5-ylideneamino)benzoic acid is sourced from PubChem (CID 135368441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).