2-[4-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid

C14H10ClN3O4 — CID 14360840

IUPAC2-[4-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-n2nc3ccc(Cl)cc3[n+]2[O-])cc1
InChIInChI=1S/C14H10ClN3O4/c15-9-1-6-12-13(7-9)18(21)17(16-12)10-2-4-11(5-3-10)22-8-14(19)20/h1-7H,8H2,(H,19,20)
InChIKeyFERPNVKTJHDXQC-UHFFFAOYSA-N
MW319.70 g/mol
LogP1.78
Rot. Bonds4

About 2-[4-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid

2-[4-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid (PubChem CID 14360840) has the molecular formula C14H10ClN3O4 and a molecular weight of 319.70 g/mol. Its IUPAC name is 2-[4-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid
PubChem CID14360840
Molecular FormulaC14H10ClN3O4
Molecular Weight319.70 g/mol
Exact Mass319.04
IUPAC Name2-[4-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-n2nc3ccc(Cl)cc3[n+]2[O-])cc1
InChIInChI=1S/C14H10ClN3O4/c15-9-1-6-12-13(7-9)18(21)17(16-12)10-2-4-11(5-3-10)22-8-14(19)20/h1-7H,8H2,(H,19,20)
InChIKeyFERPNVKTJHDXQC-UHFFFAOYSA-N
XLogP1.78
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 51.78
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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Related Compounds

5-[4-(5-Chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethyl-pentanoic acid
CID 127035749
3-[4-(5-Chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethyl-propanoic acid
CID 127035012
2-[4-(1-Oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid
CID 14360839
2-[4-(5-Chlorobenzotriazol-2-yl)phenoxy]-2-methyl-propanoic acid
CID 86101451
(2S)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid
CID 127035549
(2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid
CID 127036677
2-[4-(Benzotriazol-2-yl)phenoxy]propanoic acid
CID 129902166
2-[4-[3-[2-(Benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenoxy]acetic acid
CID 11590555
(4-Nitrophenyl) 5-chlorobenzotriazole-2-carboxylate
CID 21059118
[4-(1-Oxidobenzotriazol-1-ium-2-yl)phenyl] acetate
CID 21698610
[4-(5-Chlorobenzotriazol-2-yl)phenyl] formate
CID 53735533
Methyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate
CID 139629146

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid (CID 14360840) is 2-[4-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid is O=C(O)COc1ccc(-n2nc3ccc(Cl)cc3[n+]2[O-])cc1.
What is the InChIKey of 2-[4-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid?
The InChIKey is FERPNVKTJHDXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O4/c15-9-1-6-12-13(7-9)18(21)17(16-12)10-2-4-11(5-3-10)22-8-14(19)20/h1-7H,8H2,(H,19,20).
What are the key properties of 2-[4-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid?
2-[4-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid has a molecular weight of 319.70 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid is sourced from PubChem (CID 14360840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).