benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate

C14H13N5O3 — CID 23405624

IUPACbenzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate
SMILESCC(=O)Nc1cc(C(=O)On2nnc3ccccc32)n(C)c1
InChIInChI=1S/C14H13N5O3/c1-9(20)15-10-7-13(18(2)8-10)14(21)22-19-12-6-4-3-5-11(12)16-17-19/h3-8H,1-2H3,(H,15,20)
InChIKeyBWQLUIBZWHMABT-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.00
Rot. Bonds3

About benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate

benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate (PubChem CID 23405624) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate
PubChem CID23405624
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Namebenzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate
SMILESCC(=O)Nc1cc(C(=O)On2nnc3ccccc32)n(C)c1
InChIInChI=1S/C14H13N5O3/c1-9(20)15-10-7-13(18(2)8-10)14(21)22-19-12-6-4-3-5-11(12)16-17-19/h3-8H,1-2H3,(H,15,20)
InChIKeyBWQLUIBZWHMABT-UHFFFAOYSA-N
XLogP1.00
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.00
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 4-acetamido-1-methylpyrrole-2-carboxylate?
The IUPAC name of benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate (CID 23405624) is benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate?
The canonical SMILES for benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate is CC(=O)Nc1cc(C(=O)On2nnc3ccccc32)n(C)c1.
What is the InChIKey of benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate?
The InChIKey is BWQLUIBZWHMABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-9(20)15-10-7-13(18(2)8-10)14(21)22-19-12-6-4-3-5-11(12)16-17-19/h3-8H,1-2H3,(H,15,20).
What are the key properties of benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate?
benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate has a molecular weight of 299.29 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 23405624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).