3-(tetrazol-1-yl)nonanedioic acid

C10H16N4O4 — CID 175901686

IUPAC3-(tetrazol-1-yl)nonanedioic acid
SMILESO=C(O)CCCCCC(CC(=O)O)n1cnnn1
InChIInChI=1S/C10H16N4O4/c15-9(16)5-3-1-2-4-8(6-10(17)18)14-7-11-12-13-14/h7-8H,1-6H2,(H,15,16)(H,17,18)
InChIKeyCJLLNZGPYKDSOX-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.72
Rot. Bonds9

About 3-(tetrazol-1-yl)nonanedioic acid

3-(tetrazol-1-yl)nonanedioic acid (PubChem CID 175901686) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-(tetrazol-1-yl)nonanedioic acid.

Molecular Properties

Compound Name3-(tetrazol-1-yl)nonanedioic acid
PubChem CID175901686
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name3-(tetrazol-1-yl)nonanedioic acid
SMILESO=C(O)CCCCCC(CC(=O)O)n1cnnn1
InChIInChI=1S/C10H16N4O4/c15-9(16)5-3-1-2-4-8(6-10(17)18)14-7-11-12-13-14/h7-8H,1-6H2,(H,15,16)(H,17,18)
InChIKeyCJLLNZGPYKDSOX-UHFFFAOYSA-N
XLogP0.72
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(tetrazol-1-yl)nonanedioic acid?
The IUPAC name of 3-(tetrazol-1-yl)nonanedioic acid (CID 175901686) is 3-(tetrazol-1-yl)nonanedioic acid.
What is the SMILES notation for 3-(tetrazol-1-yl)nonanedioic acid?
The canonical SMILES for 3-(tetrazol-1-yl)nonanedioic acid is O=C(O)CCCCCC(CC(=O)O)n1cnnn1.
What is the InChIKey of 3-(tetrazol-1-yl)nonanedioic acid?
The InChIKey is CJLLNZGPYKDSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c15-9(16)5-3-1-2-4-8(6-10(17)18)14-7-11-12-13-14/h7-8H,1-6H2,(H,15,16)(H,17,18).
What are the key properties of 3-(tetrazol-1-yl)nonanedioic acid?
3-(tetrazol-1-yl)nonanedioic acid has a molecular weight of 256.26 g/mol, XLogP of 0.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tetrazol-1-yl)nonanedioic acid is sourced from PubChem (CID 175901686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).