methyl 3-[3-(benzotriazol-2-yl)phenyl]propanoate

C16H15N3O2 — CID 151945202

IUPACmethyl 3-[3-(benzotriazol-2-yl)phenyl]propanoate
SMILESCOC(=O)CCc1cccc(-n2nc3ccccc3n2)c1
InChIInChI=1S/C16H15N3O2/c1-21-16(20)10-9-12-5-4-6-13(11-12)19-17-14-7-2-3-8-15(14)18-19/h2-8,11H,9-10H2,1H3
InChIKeyTVMNJBJFKWQGNE-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.53
Rot. Bonds4

About methyl 3-[3-(benzotriazol-2-yl)phenyl]propanoate

methyl 3-[3-(benzotriazol-2-yl)phenyl]propanoate (PubChem CID 151945202) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 3-[3-(benzotriazol-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(benzotriazol-2-yl)phenyl]propanoate
PubChem CID151945202
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Namemethyl 3-[3-(benzotriazol-2-yl)phenyl]propanoate
SMILESCOC(=O)CCc1cccc(-n2nc3ccccc3n2)c1
InChIInChI=1S/C16H15N3O2/c1-21-16(20)10-9-12-5-4-6-13(11-12)19-17-14-7-2-3-8-15(14)18-19/h2-8,11H,9-10H2,1H3
InChIKeyTVMNJBJFKWQGNE-UHFFFAOYSA-N
XLogP2.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(benzotriazol-2-yl)phenyl]propanoate?
The IUPAC name of methyl 3-[3-(benzotriazol-2-yl)phenyl]propanoate (CID 151945202) is methyl 3-[3-(benzotriazol-2-yl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-(benzotriazol-2-yl)phenyl]propanoate?
The canonical SMILES for methyl 3-[3-(benzotriazol-2-yl)phenyl]propanoate is COC(=O)CCc1cccc(-n2nc3ccccc3n2)c1.
What is the InChIKey of methyl 3-[3-(benzotriazol-2-yl)phenyl]propanoate?
The InChIKey is TVMNJBJFKWQGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-16(20)10-9-12-5-4-6-13(11-12)19-17-14-7-2-3-8-15(14)18-19/h2-8,11H,9-10H2,1H3.
What are the key properties of methyl 3-[3-(benzotriazol-2-yl)phenyl]propanoate?
methyl 3-[3-(benzotriazol-2-yl)phenyl]propanoate has a molecular weight of 281.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(benzotriazol-2-yl)phenyl]propanoate is sourced from PubChem (CID 151945202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).