benzyl 5-(2-azidoacetyl)-2-hydroxybenzoate

C16H13N3O4 — CID 141013220

IUPACbenzyl 5-(2-azidoacetyl)-2-hydroxybenzoate
SMILES[N-]=[N+]=NCC(=O)c1ccc(O)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H13N3O4/c17-19-18-9-15(21)12-6-7-14(20)13(8-12)16(22)23-10-11-4-2-1-3-5-11/h1-8,20H,9-10H2
InChIKeyQAHVLTYWWNXCTC-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.24
Rot. Bonds6

About benzyl 5-(2-azidoacetyl)-2-hydroxybenzoate

benzyl 5-(2-azidoacetyl)-2-hydroxybenzoate (PubChem CID 141013220) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is benzyl 5-(2-azidoacetyl)-2-hydroxybenzoate.

Molecular Properties

Compound Namebenzyl 5-(2-azidoacetyl)-2-hydroxybenzoate
PubChem CID141013220
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Namebenzyl 5-(2-azidoacetyl)-2-hydroxybenzoate
SMILES[N-]=[N+]=NCC(=O)c1ccc(O)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H13N3O4/c17-19-18-9-15(21)12-6-7-14(20)13(8-12)16(22)23-10-11-4-2-1-3-5-11/h1-8,20H,9-10H2
InChIKeyQAHVLTYWWNXCTC-UHFFFAOYSA-N
XLogP3.24
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(2-azidoacetyl)-2-hydroxybenzoate?
The IUPAC name of benzyl 5-(2-azidoacetyl)-2-hydroxybenzoate (CID 141013220) is benzyl 5-(2-azidoacetyl)-2-hydroxybenzoate.
What is the SMILES notation for benzyl 5-(2-azidoacetyl)-2-hydroxybenzoate?
The canonical SMILES for benzyl 5-(2-azidoacetyl)-2-hydroxybenzoate is [N-]=[N+]=NCC(=O)c1ccc(O)c(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 5-(2-azidoacetyl)-2-hydroxybenzoate?
The InChIKey is QAHVLTYWWNXCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c17-19-18-9-15(21)12-6-7-14(20)13(8-12)16(22)23-10-11-4-2-1-3-5-11/h1-8,20H,9-10H2.
What are the key properties of benzyl 5-(2-azidoacetyl)-2-hydroxybenzoate?
benzyl 5-(2-azidoacetyl)-2-hydroxybenzoate has a molecular weight of 311.30 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(2-azidoacetyl)-2-hydroxybenzoate is sourced from PubChem (CID 141013220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).