3-[5-(3-aminophenyl)tetrazol-2-yl]propanoic acid

C10H11N5O2 — CID 90673046

IUPAC3-[5-(3-aminophenyl)tetrazol-2-yl]propanoic acid
SMILESNc1cccc(-c2nnn(CCC(=O)O)n2)c1
InChIInChI=1S/C10H11N5O2/c11-8-3-1-2-7(6-8)10-12-14-15(13-10)5-4-9(16)17/h1-3,6H,4-5,11H2,(H,16,17)
InChIKeyKDDGILYMWREMHO-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.40
Rot. Bonds4

About 3-[5-(3-aminophenyl)tetrazol-2-yl]propanoic acid

3-[5-(3-aminophenyl)tetrazol-2-yl]propanoic acid (PubChem CID 90673046) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-[5-(3-aminophenyl)tetrazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-aminophenyl)tetrazol-2-yl]propanoic acid
PubChem CID90673046
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Name3-[5-(3-aminophenyl)tetrazol-2-yl]propanoic acid
SMILESNc1cccc(-c2nnn(CCC(=O)O)n2)c1
InChIInChI=1S/C10H11N5O2/c11-8-3-1-2-7(6-8)10-12-14-15(13-10)5-4-9(16)17/h1-3,6H,4-5,11H2,(H,16,17)
InChIKeyKDDGILYMWREMHO-UHFFFAOYSA-N
XLogP0.40
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-aminophenyl)tetrazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3-aminophenyl)tetrazol-2-yl]propanoic acid (CID 90673046) is 3-[5-(3-aminophenyl)tetrazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-aminophenyl)tetrazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-aminophenyl)tetrazol-2-yl]propanoic acid is Nc1cccc(-c2nnn(CCC(=O)O)n2)c1.
What is the InChIKey of 3-[5-(3-aminophenyl)tetrazol-2-yl]propanoic acid?
The InChIKey is KDDGILYMWREMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c11-8-3-1-2-7(6-8)10-12-14-15(13-10)5-4-9(16)17/h1-3,6H,4-5,11H2,(H,16,17).
What are the key properties of 3-[5-(3-aminophenyl)tetrazol-2-yl]propanoic acid?
3-[5-(3-aminophenyl)tetrazol-2-yl]propanoic acid has a molecular weight of 233.23 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-aminophenyl)tetrazol-2-yl]propanoic acid is sourced from PubChem (CID 90673046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).