2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile

C9H6BrN5 — CID 15984034

IUPAC2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile
SMILESN#CCn1nnc(-c2cccc(Br)c2)n1
InChIInChI=1S/C9H6BrN5/c10-8-3-1-2-7(6-8)9-12-14-15(13-9)5-4-11/h1-3,6H,5H2
InChIKeyZAMBJEOZSUDYQO-UHFFFAOYSA-N
MW264.09 g/mol
LogP1.63
Rot. Bonds2

About 2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile

2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile (PubChem CID 15984034) has the molecular formula C9H6BrN5 and a molecular weight of 264.09 g/mol. Its IUPAC name is 2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile
PubChem CID15984034
Molecular FormulaC9H6BrN5
Molecular Weight264.09 g/mol
Exact Mass262.98
IUPAC Name2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile
SMILESN#CCn1nnc(-c2cccc(Br)c2)n1
InChIInChI=1S/C9H6BrN5/c10-8-3-1-2-7(6-8)9-12-14-15(13-9)5-4-11/h1-3,6H,5H2
InChIKeyZAMBJEOZSUDYQO-UHFFFAOYSA-N
XLogP1.63
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile?
The IUPAC name of 2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile (CID 15984034) is 2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile is N#CCn1nnc(-c2cccc(Br)c2)n1.
What is the InChIKey of 2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile?
The InChIKey is ZAMBJEOZSUDYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN5/c10-8-3-1-2-7(6-8)9-12-14-15(13-9)5-4-11/h1-3,6H,5H2.
What are the key properties of 2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile?
2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile has a molecular weight of 264.09 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile is sourced from PubChem (CID 15984034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).