methyl 3-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate

C16H14N4O3 — CID 645762

IUPACmethyl 3-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cn2nnc3ccccc32)c1
InChIInChI=1S/C16H14N4O3/c1-23-16(22)11-5-4-6-12(9-11)17-15(21)10-20-14-8-3-2-7-13(14)18-19-20/h2-9H,10H2,1H3,(H,17,21)
InChIKeyWKORLPDHDZUTLF-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.86
Rot. Bonds4

About methyl 3-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate

methyl 3-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate (PubChem CID 645762) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 3-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
PubChem CID645762
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Namemethyl 3-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cn2nnc3ccccc32)c1
InChIInChI=1S/C16H14N4O3/c1-23-16(22)11-5-4-6-12(9-11)17-15(21)10-20-14-8-3-2-7-13(14)18-19-20/h2-9H,10H2,1H3,(H,17,21)
InChIKeyWKORLPDHDZUTLF-UHFFFAOYSA-N
XLogP1.86
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate (CID 645762) is methyl 3-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)Cn2nnc3ccccc32)c1.
What is the InChIKey of methyl 3-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate?
The InChIKey is WKORLPDHDZUTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-23-16(22)11-5-4-6-12(9-11)17-15(21)10-20-14-8-3-2-7-13(14)18-19-20/h2-9H,10H2,1H3,(H,17,21).
What are the key properties of methyl 3-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate?
methyl 3-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate has a molecular weight of 310.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 645762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).