benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate

C13H12N4O2 — CID 20614401

IUPACbenzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate
SMILESCc1cc(C(=O)On2nnc3ccccc32)n(C)c1
InChIInChI=1S/C13H12N4O2/c1-9-7-12(16(2)8-9)13(18)19-17-11-6-4-3-5-10(11)14-15-17/h3-8H,1-2H3
InChIKeyTZKRHECVGJSBEQ-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.35
Rot. Bonds2

About benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate

benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate (PubChem CID 20614401) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate
PubChem CID20614401
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Namebenzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate
SMILESCc1cc(C(=O)On2nnc3ccccc32)n(C)c1
InChIInChI=1S/C13H12N4O2/c1-9-7-12(16(2)8-9)13(18)19-17-11-6-4-3-5-10(11)14-15-17/h3-8H,1-2H3
InChIKeyTZKRHECVGJSBEQ-UHFFFAOYSA-N
XLogP1.35
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate?
The IUPAC name of benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate (CID 20614401) is benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate?
The canonical SMILES for benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate is Cc1cc(C(=O)On2nnc3ccccc32)n(C)c1.
What is the InChIKey of benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate?
The InChIKey is TZKRHECVGJSBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-9-7-12(16(2)8-9)13(18)19-17-11-6-4-3-5-10(11)14-15-17/h3-8H,1-2H3.
What are the key properties of benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate?
benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 20614401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).