[2-(benzotriazol-2-yl)-4-methylphenyl] propanoate

C16H15N3O2 — CID 13463749

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] propanoate
SMILESCCC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C16H15N3O2/c1-3-16(20)21-15-9-8-11(2)10-14(15)19-17-12-6-4-5-7-13(12)18-19/h4-10H,3H2,1-2H3
InChIKeyJMTGYSLVEDRSMM-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.04
Rot. Bonds3

About [2-(benzotriazol-2-yl)-4-methylphenyl] propanoate

[2-(benzotriazol-2-yl)-4-methylphenyl] propanoate (PubChem CID 13463749) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] propanoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] propanoate
PubChem CID13463749
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] propanoate
SMILESCCC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C16H15N3O2/c1-3-16(20)21-15-9-8-11(2)10-14(15)19-17-12-6-4-5-7-13(12)18-19/h4-10H,3H2,1-2H3
InChIKeyJMTGYSLVEDRSMM-UHFFFAOYSA-N
XLogP3.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] propanoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] propanoate (CID 13463749) is [2-(benzotriazol-2-yl)-4-methylphenyl] propanoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] propanoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] propanoate is CCC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] propanoate?
The InChIKey is JMTGYSLVEDRSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-3-16(20)21-15-9-8-11(2)10-14(15)19-17-12-6-4-5-7-13(12)18-19/h4-10H,3H2,1-2H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] propanoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] propanoate has a molecular weight of 281.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] propanoate is sourced from PubChem (CID 13463749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).