benzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate

C11H9N5O2 — CID 142333112

IUPACbenzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate
SMILESNc1c[nH]c(C(=O)On2nnc3ccccc32)c1
InChIInChI=1S/C11H9N5O2/c12-7-5-9(13-6-7)11(17)18-16-10-4-2-1-3-8(10)14-15-16/h1-6,13H,12H2
InChIKeyKULQLJDRODFRKR-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.61
Rot. Bonds2

About benzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate

benzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate (PubChem CID 142333112) has the molecular formula C11H9N5O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is benzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate
PubChem CID142333112
Molecular FormulaC11H9N5O2
Molecular Weight243.23 g/mol
Exact Mass243.08
IUPAC Namebenzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate
SMILESNc1c[nH]c(C(=O)On2nnc3ccccc32)c1
InChIInChI=1S/C11H9N5O2/c12-7-5-9(13-6-7)11(17)18-16-10-4-2-1-3-8(10)14-15-16/h1-6,13H,12H2
InChIKeyKULQLJDRODFRKR-UHFFFAOYSA-N
XLogP0.61
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.61
H-Bond Donors ≤ 52
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 4-amino-1H-pyrrole-2-carboxylate?
The IUPAC name of benzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate (CID 142333112) is benzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate is Nc1c[nH]c(C(=O)On2nnc3ccccc32)c1.
What is the InChIKey of benzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate?
The InChIKey is KULQLJDRODFRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2/c12-7-5-9(13-6-7)11(17)18-16-10-4-2-1-3-8(10)14-15-16/h1-6,13H,12H2.
What are the key properties of benzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate?
benzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate has a molecular weight of 243.23 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 142333112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).