[2-(2-bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate

C17H14BrN5O3 — CID 2422584

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate
SMILESO=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1ccccc1Br
InChIInChI=1S/C17H14BrN5O3/c18-13-8-4-5-9-14(13)19-15(24)11-26-16(25)10-23-21-17(20-22-23)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,24)
InChIKeyODMLYMMTWSWHOC-UHFFFAOYSA-N
MW416.24 g/mol
LogP2.28
Rot. Bonds6

About [2-(2-bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate

[2-(2-bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate (PubChem CID 2422584) has the molecular formula C17H14BrN5O3 and a molecular weight of 416.24 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate
PubChem CID2422584
Molecular FormulaC17H14BrN5O3
Molecular Weight416.24 g/mol
Exact Mass415.03
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate
SMILESO=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1ccccc1Br
InChIInChI=1S/C17H14BrN5O3/c18-13-8-4-5-9-14(13)19-15(24)11-26-16(25)10-23-21-17(20-22-23)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,24)
InChIKeyODMLYMMTWSWHOC-UHFFFAOYSA-N
XLogP2.28
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate (CID 2422584) is [2-(2-bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate is O=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate?
The InChIKey is ODMLYMMTWSWHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O3/c18-13-8-4-5-9-14(13)19-15(24)11-26-16(25)10-23-21-17(20-22-23)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,24).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate?
[2-(2-bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate has a molecular weight of 416.24 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate is sourced from PubChem (CID 2422584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).