[4-(benzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate

C16H13N3O3 — CID 15672475

IUPAC[4-(benzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-n2nc3ccccc3n2)c(O)c1
InChIInChI=1S/C16H13N3O3/c1-10(2)16(21)22-11-7-8-14(15(20)9-11)19-17-12-5-3-4-6-13(12)18-19/h3-9,20H,1H2,2H3
InChIKeyDNJJMLZMBBNATC-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.61
Rot. Bonds3

About [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate

[4-(benzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate (PubChem CID 15672475) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(benzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate
PubChem CID15672475
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name[4-(benzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-n2nc3ccccc3n2)c(O)c1
InChIInChI=1S/C16H13N3O3/c1-10(2)16(21)22-11-7-8-14(15(20)9-11)19-17-12-5-3-4-6-13(12)18-19/h3-9,20H,1H2,2H3
InChIKeyDNJJMLZMBBNATC-UHFFFAOYSA-N
XLogP2.61
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate (CID 15672475) is [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-n2nc3ccccc3n2)c(O)c1.
What is the InChIKey of [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate?
The InChIKey is DNJJMLZMBBNATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-10(2)16(21)22-11-7-8-14(15(20)9-11)19-17-12-5-3-4-6-13(12)18-19/h3-9,20H,1H2,2H3.
What are the key properties of [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate?
[4-(benzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate has a molecular weight of 295.30 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 15672475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).