6-chloro-1-hydroxybenzotriazole;phosphoric acid

C6H7ClN3O5P — CID 68660949

IUPAC6-chloro-1-hydroxybenzotriazole;phosphoric acid
SMILESO=P(O)(O)O.On1nnc2ccc(Cl)cc21
InChIInChI=1S/C6H4ClN3O.H3O4P/c7-4-1-2-5-6(3-4)10(11)9-8-5;1-5(2,3)4/h1-3,11H;(H3,1,2,3,4)
InChIKeyFQRIGVYSAZFJBO-UHFFFAOYSA-N
MW267.56 g/mol
LogP0.39
Rot. Bonds

About 6-chloro-1-hydroxybenzotriazole;phosphoric acid

6-chloro-1-hydroxybenzotriazole;phosphoric acid (PubChem CID 68660949) has the molecular formula C6H7ClN3O5P and a molecular weight of 267.56 g/mol. Its IUPAC name is 6-chloro-1-hydroxybenzotriazole;phosphoric acid.

Molecular Properties

Compound Name6-chloro-1-hydroxybenzotriazole;phosphoric acid
PubChem CID68660949
Molecular FormulaC6H7ClN3O5P
Molecular Weight267.56 g/mol
Exact Mass266.98
IUPAC Name6-chloro-1-hydroxybenzotriazole;phosphoric acid
SMILESO=P(O)(O)O.On1nnc2ccc(Cl)cc21
InChIInChI=1S/C6H4ClN3O.H3O4P/c7-4-1-2-5-6(3-4)10(11)9-8-5;1-5(2,3)4/h1-3,11H;(H3,1,2,3,4)
InChIKeyFQRIGVYSAZFJBO-UHFFFAOYSA-N
XLogP0.39
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.56
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-Chlorobenzotriazole
CID 66760
5-Chlorobenzofurazan 1-oxide
CID 140222
5-Chlorobenzofurazan 3-oxide
CID 289474
5-Chlorobenzofurazan
CID 592985
6-Chloro-1-hydroxy-1H-benzotriazole
CID 232711
5-Chloro-2,1,3-benzoselenadiazole
CID 413575
4,5-Dichloro-1-hydroxybenzotriazole
CID 12649642
2-(4-Chlorophenyl)-1-oxidobenzotriazol-1-ium
CID 15697444
4-chloro-1H-1,2,3-benzotriazol-1-ol
CID 16765163
4,6-Dichloro-1-hydroxybenzotriazole
CID 21698668
4,5,6-Trichloro-1-hydroxybenzotriazole
CID 22610979
6-Chloro-1-hydroxybenzotriazole dihydrate
CID 71309402

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-hydroxybenzotriazole;phosphoric acid?
The IUPAC name of 6-chloro-1-hydroxybenzotriazole;phosphoric acid (CID 68660949) is 6-chloro-1-hydroxybenzotriazole;phosphoric acid.
What is the SMILES notation for 6-chloro-1-hydroxybenzotriazole;phosphoric acid?
The canonical SMILES for 6-chloro-1-hydroxybenzotriazole;phosphoric acid is O=P(O)(O)O.On1nnc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-hydroxybenzotriazole;phosphoric acid?
The InChIKey is FQRIGVYSAZFJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O.H3O4P/c7-4-1-2-5-6(3-4)10(11)9-8-5;1-5(2,3)4/h1-3,11H;(H3,1,2,3,4).
What are the key properties of 6-chloro-1-hydroxybenzotriazole;phosphoric acid?
6-chloro-1-hydroxybenzotriazole;phosphoric acid has a molecular weight of 267.56 g/mol, XLogP of 0.39, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-hydroxybenzotriazole;phosphoric acid is sourced from PubChem (CID 68660949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).