2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone

C16H13BrN4O2 — CID 9421908

IUPAC2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2nnnc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrN4O2/c1-23-14-8-4-11(5-9-14)15(22)10-21-16(18-19-20-21)12-2-6-13(17)7-3-12/h2-9H,10H2,1H3
InChIKeyJRDQPBXURCGKNF-UHFFFAOYSA-N
MW373.21 g/mol
LogP2.99
Rot. Bonds5

About 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone

2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 9421908) has the molecular formula C16H13BrN4O2 and a molecular weight of 373.21 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID9421908
Molecular FormulaC16H13BrN4O2
Molecular Weight373.21 g/mol
Exact Mass372.02
IUPAC Name2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2nnnc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrN4O2/c1-23-14-8-4-11(5-9-14)15(22)10-21-16(18-19-20-21)12-2-6-13(17)7-3-12/h2-9H,10H2,1H3
InChIKeyJRDQPBXURCGKNF-UHFFFAOYSA-N
XLogP2.99
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone (CID 9421908) is 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)Cn2nnnc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is JRDQPBXURCGKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O2/c1-23-14-8-4-11(5-9-14)15(22)10-21-16(18-19-20-21)12-2-6-13(17)7-3-12/h2-9H,10H2,1H3.
What are the key properties of 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone?
2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 373.21 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 9421908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).