benzyl 4-(2-azidoethyl)benzoate

C16H15N3O2 — CID 19926180

IUPACbenzyl 4-(2-azidoethyl)benzoate
SMILES[N-]=[N+]=NCCc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H15N3O2/c17-19-18-11-10-13-6-8-15(9-7-13)16(20)21-12-14-4-2-1-3-5-14/h1-9H,10-12H2
InChIKeyNTBPXLQONJHOFK-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.90
Rot. Bonds6

About benzyl 4-(2-azidoethyl)benzoate

benzyl 4-(2-azidoethyl)benzoate (PubChem CID 19926180) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is benzyl 4-(2-azidoethyl)benzoate.

Molecular Properties

Compound Namebenzyl 4-(2-azidoethyl)benzoate
PubChem CID19926180
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Namebenzyl 4-(2-azidoethyl)benzoate
SMILES[N-]=[N+]=NCCc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H15N3O2/c17-19-18-11-10-13-6-8-15(9-7-13)16(20)21-12-14-4-2-1-3-5-14/h1-9H,10-12H2
InChIKeyNTBPXLQONJHOFK-UHFFFAOYSA-N
XLogP3.90
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

benzyl benzoate
CID 2345
4-(2-azidoethyl)benzamide
CID 22390689
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-bromobenzoate
CID 603177
benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607
benzyl 5-(2-azidoacetyl)-2-hydroxybenzoate
CID 141013220
benzyl 4-(2,2-dimethylpropoxy)benzoate
CID 22645379
benzyl 4-propan-2-yloxybenzoate
CID 70079883
benzyl acetate;benzyl benzoate
CID 158805672
benzyl benzoate;2-phenylacetic acid
CID 70386781
benzyl 4-dimethylboranylbenzoate
CID 58436969

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-azidoethyl)benzoate?
The IUPAC name of benzyl 4-(2-azidoethyl)benzoate (CID 19926180) is benzyl 4-(2-azidoethyl)benzoate.
What is the SMILES notation for benzyl 4-(2-azidoethyl)benzoate?
The canonical SMILES for benzyl 4-(2-azidoethyl)benzoate is [N-]=[N+]=NCCc1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-(2-azidoethyl)benzoate?
The InChIKey is NTBPXLQONJHOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-19-18-11-10-13-6-8-15(9-7-13)16(20)21-12-14-4-2-1-3-5-14/h1-9H,10-12H2.
What are the key properties of benzyl 4-(2-azidoethyl)benzoate?
benzyl 4-(2-azidoethyl)benzoate has a molecular weight of 281.31 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-azidoethyl)benzoate is sourced from PubChem (CID 19926180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).