3-methylbenzotriazol-3-ium-1-carbonyl chloride

C8H7ClN3O+ — CID 123946177

IUPAC3-methylbenzotriazol-3-ium-1-carbonyl chloride
SMILESC[n+]1nn(C(=O)Cl)c2ccccc21
InChIInChI=1S/C8H7ClN3O/c1-11-6-4-2-3-5-7(6)12(10-11)8(9)13/h2-5H,1H3/q+1
InChIKeyYPUSPDVHUIONAX-UHFFFAOYSA-N
MW196.62 g/mol
LogP1.07
Rot. Bonds

About 3-methylbenzotriazol-3-ium-1-carbonyl chloride

3-methylbenzotriazol-3-ium-1-carbonyl chloride (PubChem CID 123946177) has the molecular formula C8H7ClN3O+ and a molecular weight of 196.62 g/mol. Its IUPAC name is 3-methylbenzotriazol-3-ium-1-carbonyl chloride.

Molecular Properties

Compound Name3-methylbenzotriazol-3-ium-1-carbonyl chloride
PubChem CID123946177
Molecular FormulaC8H7ClN3O+
Molecular Weight196.62 g/mol
Exact Mass196.03
IUPAC Name3-methylbenzotriazol-3-ium-1-carbonyl chloride
SMILESC[n+]1nn(C(=O)Cl)c2ccccc21
InChIInChI=1S/C8H7ClN3O/c1-11-6-4-2-3-5-7(6)12(10-11)8(9)13/h2-5H,1H3/q+1
InChIKeyYPUSPDVHUIONAX-UHFFFAOYSA-N
XLogP1.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.62
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylbenzotriazol-3-ium-1-amine iodide
CID 44889883
1-ethenyl-3-methylbenzotriazol-3-ium
CID 3632348
anthracen-2-yl-(3-oxidobenzotriazol-3-ium-1-yl)methanone
CID 19969079
(1Z)-4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-N-(3-methylbenzotriazol-3-ium-1-yl)benzenecarboximidate
CID 14970918
1-(2-benzyl-3-methylbenzimidazol-3-ium-1-yl)ethanone
CID 3686598
[(E)-3-phenylprop-2-enyl] 3-oxidobenzotriazol-3-ium-1-carboxylate
CID 14001786
(6-dodecoxynaphthalen-2-yl)-(3-oxidobenzotriazol-3-ium-1-yl)methanone
CID 19969050
2-chloro-1,3-dimethylbenzimidazol-3-ium chloride
CID 11241401
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3917059
1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate
CID 11737503
1-carbazol-9-ylethanone;ethane
CID 142183368
1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
CID 87086317

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzotriazol-3-ium-1-carbonyl chloride?
The IUPAC name of 3-methylbenzotriazol-3-ium-1-carbonyl chloride (CID 123946177) is 3-methylbenzotriazol-3-ium-1-carbonyl chloride.
What is the SMILES notation for 3-methylbenzotriazol-3-ium-1-carbonyl chloride?
The canonical SMILES for 3-methylbenzotriazol-3-ium-1-carbonyl chloride is C[n+]1nn(C(=O)Cl)c2ccccc21.
What is the InChIKey of 3-methylbenzotriazol-3-ium-1-carbonyl chloride?
The InChIKey is YPUSPDVHUIONAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN3O/c1-11-6-4-2-3-5-7(6)12(10-11)8(9)13/h2-5H,1H3/q+1.
What are the key properties of 3-methylbenzotriazol-3-ium-1-carbonyl chloride?
3-methylbenzotriazol-3-ium-1-carbonyl chloride has a molecular weight of 196.62 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzotriazol-3-ium-1-carbonyl chloride is sourced from PubChem (CID 123946177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).