4-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)benzene-1,3-diol

C12H8ClN3O3 — CID 19899509

IUPAC4-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)benzene-1,3-diol
SMILES[O-][n+]1c2ccc(Cl)cc2nn1-c1ccc(O)cc1O
InChIInChI=1S/C12H8ClN3O3/c13-7-1-3-10-9(5-7)14-15(16(10)19)11-4-2-8(17)6-12(11)18/h1-6,17-18H
InChIKeySVBRKLXFXTZNTD-UHFFFAOYSA-N
MW277.67 g/mol
LogP1.72
Rot. Bonds1

About 4-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)benzene-1,3-diol

4-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)benzene-1,3-diol (PubChem CID 19899509) has the molecular formula C12H8ClN3O3 and a molecular weight of 277.67 g/mol. Its IUPAC name is 4-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)benzene-1,3-diol
PubChem CID19899509
Molecular FormulaC12H8ClN3O3
Molecular Weight277.67 g/mol
Exact Mass277.03
IUPAC Name4-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)benzene-1,3-diol
SMILES[O-][n+]1c2ccc(Cl)cc2nn1-c1ccc(O)cc1O
InChIInChI=1S/C12H8ClN3O3/c13-7-1-3-10-9(5-7)14-15(16(10)19)11-4-2-8(17)6-12(11)18/h1-6,17-18H
InChIKeySVBRKLXFXTZNTD-UHFFFAOYSA-N
XLogP1.72
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 51.72
H-Bond Donors ≤ 52
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 4-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)benzene-1,3-diol?
The IUPAC name of 4-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)benzene-1,3-diol (CID 19899509) is 4-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)benzene-1,3-diol.
What is the SMILES notation for 4-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)benzene-1,3-diol?
The canonical SMILES for 4-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)benzene-1,3-diol is [O-][n+]1c2ccc(Cl)cc2nn1-c1ccc(O)cc1O.
What is the InChIKey of 4-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)benzene-1,3-diol?
The InChIKey is SVBRKLXFXTZNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O3/c13-7-1-3-10-9(5-7)14-15(16(10)19)11-4-2-8(17)6-12(11)18/h1-6,17-18H.
What are the key properties of 4-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)benzene-1,3-diol?
4-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)benzene-1,3-diol has a molecular weight of 277.67 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)benzene-1,3-diol is sourced from PubChem (CID 19899509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).