4-(5-methoxy-6-methylbenzotriazol-2-yl)benzoyl chloride

C15H12ClN3O2 — CID 20556634

IUPAC4-(5-methoxy-6-methylbenzotriazol-2-yl)benzoyl chloride
SMILESCOc1cc2nn(-c3ccc(C(=O)Cl)cc3)nc2cc1C
InChIInChI=1S/C15H12ClN3O2/c1-9-7-12-13(8-14(9)21-2)18-19(17-12)11-5-3-10(4-6-11)15(16)20/h3-8H,1-2H3
InChIKeyDFCMSYPYSNQCPT-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.12
Rot. Bonds3

About 4-(5-methoxy-6-methylbenzotriazol-2-yl)benzoyl chloride

4-(5-methoxy-6-methylbenzotriazol-2-yl)benzoyl chloride (PubChem CID 20556634) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 4-(5-methoxy-6-methylbenzotriazol-2-yl)benzoyl chloride.

Molecular Properties

Compound Name4-(5-methoxy-6-methylbenzotriazol-2-yl)benzoyl chloride
PubChem CID20556634
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name4-(5-methoxy-6-methylbenzotriazol-2-yl)benzoyl chloride
SMILESCOc1cc2nn(-c3ccc(C(=O)Cl)cc3)nc2cc1C
InChIInChI=1S/C15H12ClN3O2/c1-9-7-12-13(8-14(9)21-2)18-19(17-12)11-5-3-10(4-6-11)15(16)20/h3-8H,1-2H3
InChIKeyDFCMSYPYSNQCPT-UHFFFAOYSA-N
XLogP3.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-6-methylbenzotriazol-2-yl)benzoyl chloride?
The IUPAC name of 4-(5-methoxy-6-methylbenzotriazol-2-yl)benzoyl chloride (CID 20556634) is 4-(5-methoxy-6-methylbenzotriazol-2-yl)benzoyl chloride.
What is the SMILES notation for 4-(5-methoxy-6-methylbenzotriazol-2-yl)benzoyl chloride?
The canonical SMILES for 4-(5-methoxy-6-methylbenzotriazol-2-yl)benzoyl chloride is COc1cc2nn(-c3ccc(C(=O)Cl)cc3)nc2cc1C.
What is the InChIKey of 4-(5-methoxy-6-methylbenzotriazol-2-yl)benzoyl chloride?
The InChIKey is DFCMSYPYSNQCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-9-7-12-13(8-14(9)21-2)18-19(17-12)11-5-3-10(4-6-11)15(16)20/h3-8H,1-2H3.
What are the key properties of 4-(5-methoxy-6-methylbenzotriazol-2-yl)benzoyl chloride?
4-(5-methoxy-6-methylbenzotriazol-2-yl)benzoyl chloride has a molecular weight of 301.73 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-6-methylbenzotriazol-2-yl)benzoyl chloride is sourced from PubChem (CID 20556634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).