[2-(4-bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

C16H11BrN4O3 — CID 2665130

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(-n2cnnn2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN4O3/c17-13-5-1-11(2-6-13)15(22)9-24-16(23)12-3-7-14(8-4-12)21-10-18-19-20-21/h1-8,10H,9H2
InChIKeyCOECQDRGUSUSIF-UHFFFAOYSA-N
MW387.19 g/mol
LogP2.46
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

[2-(4-bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 2665130) has the molecular formula C16H11BrN4O3 and a molecular weight of 387.19 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID2665130
Molecular FormulaC16H11BrN4O3
Molecular Weight387.19 g/mol
Exact Mass386.00
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(-n2cnnn2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN4O3/c17-13-5-1-11(2-6-13)15(22)9-24-16(23)12-3-7-14(8-4-12)21-10-18-19-20-21/h1-8,10H,9H2
InChIKeyCOECQDRGUSUSIF-UHFFFAOYSA-N
XLogP2.46
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (CID 2665130) is [2-(4-bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is O=C(COC(=O)c1ccc(-n2cnnn2)cc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is COECQDRGUSUSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4O3/c17-13-5-1-11(2-6-13)15(22)9-24-16(23)12-3-7-14(8-4-12)21-10-18-19-20-21/h1-8,10H,9H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 387.19 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2665130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).