2-[4-(1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid

C14H11N3O4 — CID 14360839

IUPAC2-[4-(1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-n2nc3ccccc3[n+]2[O-])cc1
InChIInChI=1S/C14H11N3O4/c18-14(19)9-21-11-7-5-10(6-8-11)16-15-12-3-1-2-4-13(12)17(16)20/h1-8H,9H2,(H,18,19)
InChIKeyKBMYHBUALSMFST-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.12
Rot. Bonds4

About 2-[4-(1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid

2-[4-(1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid (PubChem CID 14360839) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[4-(1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid
PubChem CID14360839
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name2-[4-(1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-n2nc3ccccc3[n+]2[O-])cc1
InChIInChI=1S/C14H11N3O4/c18-14(19)9-21-11-7-5-10(6-8-11)16-15-12-3-1-2-4-13(12)17(16)20/h1-8H,9H2,(H,18,19)
InChIKeyKBMYHBUALSMFST-UHFFFAOYSA-N
XLogP1.12
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid (CID 14360839) is 2-[4-(1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid is O=C(O)COc1ccc(-n2nc3ccccc3[n+]2[O-])cc1.
What is the InChIKey of 2-[4-(1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid?
The InChIKey is KBMYHBUALSMFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c18-14(19)9-21-11-7-5-10(6-8-11)16-15-12-3-1-2-4-13(12)17(16)20/h1-8H,9H2,(H,18,19).
What are the key properties of 2-[4-(1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid?
2-[4-(1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid has a molecular weight of 285.26 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid is sourced from PubChem (CID 14360839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).