5-bromotetrazole-5-carbonitrile

C2BrN5 — CID 69384376

IUPAC5-bromotetrazole-5-carbonitrile
SMILESN#CC1(Br)N=NN=N1
InChIInChI=1S/C2BrN5/c3-2(1-4)5-7-8-6-2
InChIKeyKKIUMSFRSJKVQC-UHFFFAOYSA-N
MW173.96 g/mol
LogP1.39
Rot. Bonds

About 5-bromotetrazole-5-carbonitrile

5-bromotetrazole-5-carbonitrile (PubChem CID 69384376) has the molecular formula C2BrN5 and a molecular weight of 173.96 g/mol. Its IUPAC name is 5-bromotetrazole-5-carbonitrile.

Molecular Properties

Compound Name5-bromotetrazole-5-carbonitrile
PubChem CID69384376
Molecular FormulaC2BrN5
Molecular Weight173.96 g/mol
Exact Mass172.93
IUPAC Name5-bromotetrazole-5-carbonitrile
SMILESN#CC1(Br)N=NN=N1
InChIInChI=1S/C2BrN5/c3-2(1-4)5-7-8-6-2
InChIKeyKKIUMSFRSJKVQC-UHFFFAOYSA-N
XLogP1.39
TPSA73.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.96
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromotetrazole-5-carbonitrile?
The IUPAC name of 5-bromotetrazole-5-carbonitrile (CID 69384376) is 5-bromotetrazole-5-carbonitrile.
What is the SMILES notation for 5-bromotetrazole-5-carbonitrile?
The canonical SMILES for 5-bromotetrazole-5-carbonitrile is N#CC1(Br)N=NN=N1.
What is the InChIKey of 5-bromotetrazole-5-carbonitrile?
The InChIKey is KKIUMSFRSJKVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2BrN5/c3-2(1-4)5-7-8-6-2.
What are the key properties of 5-bromotetrazole-5-carbonitrile?
5-bromotetrazole-5-carbonitrile has a molecular weight of 173.96 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromotetrazole-5-carbonitrile is sourced from PubChem (CID 69384376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).