benzotriazol-1-yl 1-methyl-4-(methylamino)pyrrole-2-carboxylate

C13H13N5O2 — CID 20700884

IUPACbenzotriazol-1-yl 1-methyl-4-(methylamino)pyrrole-2-carboxylate
SMILESCNc1cc(C(=O)On2nnc3ccccc32)n(C)c1
InChIInChI=1S/C13H13N5O2/c1-14-9-7-12(17(2)8-9)13(19)20-18-11-6-4-3-5-10(11)15-16-18/h3-8,14H,1-2H3
InChIKeyVABZOFHVKVTALW-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.08
Rot. Bonds3

About benzotriazol-1-yl 1-methyl-4-(methylamino)pyrrole-2-carboxylate

benzotriazol-1-yl 1-methyl-4-(methylamino)pyrrole-2-carboxylate (PubChem CID 20700884) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is benzotriazol-1-yl 1-methyl-4-(methylamino)pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 1-methyl-4-(methylamino)pyrrole-2-carboxylate
PubChem CID20700884
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Namebenzotriazol-1-yl 1-methyl-4-(methylamino)pyrrole-2-carboxylate
SMILESCNc1cc(C(=O)On2nnc3ccccc32)n(C)c1
InChIInChI=1S/C13H13N5O2/c1-14-9-7-12(17(2)8-9)13(19)20-18-11-6-4-3-5-10(11)15-16-18/h3-8,14H,1-2H3
InChIKeyVABZOFHVKVTALW-UHFFFAOYSA-N
XLogP1.08
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-4-(methylamino)pyrrole-2-carboxylate?
The IUPAC name of benzotriazol-1-yl 1-methyl-4-(methylamino)pyrrole-2-carboxylate (CID 20700884) is benzotriazol-1-yl 1-methyl-4-(methylamino)pyrrole-2-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 1-methyl-4-(methylamino)pyrrole-2-carboxylate?
The canonical SMILES for benzotriazol-1-yl 1-methyl-4-(methylamino)pyrrole-2-carboxylate is CNc1cc(C(=O)On2nnc3ccccc32)n(C)c1.
What is the InChIKey of benzotriazol-1-yl 1-methyl-4-(methylamino)pyrrole-2-carboxylate?
The InChIKey is VABZOFHVKVTALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-14-9-7-12(17(2)8-9)13(19)20-18-11-6-4-3-5-10(11)15-16-18/h3-8,14H,1-2H3.
What are the key properties of benzotriazol-1-yl 1-methyl-4-(methylamino)pyrrole-2-carboxylate?
benzotriazol-1-yl 1-methyl-4-(methylamino)pyrrole-2-carboxylate has a molecular weight of 271.28 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 1-methyl-4-(methylamino)pyrrole-2-carboxylate is sourced from PubChem (CID 20700884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).