5-(4-bromophenyl)-2-(isocyanomethyl)tetrazole

C9H6BrN5 — CID 158886341

IUPAC5-(4-bromophenyl)-2-(isocyanomethyl)tetrazole
SMILES[C-]#[N+]Cn1nnc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C9H6BrN5/c1-11-6-15-13-9(12-14-15)7-2-4-8(10)5-3-7/h2-5H,6H2
InChIKeyVSASHOKYOQGJPL-UHFFFAOYSA-N
MW264.09 g/mol
LogP1.98
Rot. Bonds2

About 5-(4-bromophenyl)-2-(isocyanomethyl)tetrazole

5-(4-bromophenyl)-2-(isocyanomethyl)tetrazole (PubChem CID 158886341) has the molecular formula C9H6BrN5 and a molecular weight of 264.09 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-(isocyanomethyl)tetrazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-(isocyanomethyl)tetrazole
PubChem CID158886341
Molecular FormulaC9H6BrN5
Molecular Weight264.09 g/mol
Exact Mass262.98
IUPAC Name5-(4-bromophenyl)-2-(isocyanomethyl)tetrazole
SMILES[C-]#[N+]Cn1nnc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C9H6BrN5/c1-11-6-15-13-9(12-14-15)7-2-4-8(10)5-3-7/h2-5H,6H2
InChIKeyVSASHOKYOQGJPL-UHFFFAOYSA-N
XLogP1.98
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-(4-Bromophenyl)-1H-tetrazole
CID 766141
5-(2-Bromophenyl)-1H-tetrazole
CID 560689
5-(3-bromophenyl)-1H-1,2,3,4-tetrazole
CID 4073056
2-Methyl-5-phenyl-2H-tetrazole
CID 329758
2-(Propen-3-yl)-5-phenyltetrazole
CID 329757
3-(4-Bromophenyl)-1,2,4,5-tetrazine
CID 642839
Piperidine, 1-(2-(5-(4-bromophenyl)-2H-tetrazol-2-yl)ethyl)-
CID 3074476
Piperidine, 1-(2-(5-(4-bromophenyl)-2H-tetrazol-2-yl)ethyl)-, monohydrochloride
CID 3074477
2H-Tetrazole-2-ethanamine, 5-(4-bromophenyl)-N,N-diethyl-, monohydrochloride
CID 3074489
5-(2-bromophenyl)-2-tert-butyl-2H-tetrazole
CID 10333901
5-(4-bromo-2-fluorophenyl)-2H-1,2,3,4-tetrazole
CID 57442206
2-[(2-Bromophenyl)methyl]-5-phenyl-1,2,3,4-tetraazole
CID 726073

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-(isocyanomethyl)tetrazole?
The IUPAC name of 5-(4-bromophenyl)-2-(isocyanomethyl)tetrazole (CID 158886341) is 5-(4-bromophenyl)-2-(isocyanomethyl)tetrazole.
What is the SMILES notation for 5-(4-bromophenyl)-2-(isocyanomethyl)tetrazole?
The canonical SMILES for 5-(4-bromophenyl)-2-(isocyanomethyl)tetrazole is [C-]#[N+]Cn1nnc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 5-(4-bromophenyl)-2-(isocyanomethyl)tetrazole?
The InChIKey is VSASHOKYOQGJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN5/c1-11-6-15-13-9(12-14-15)7-2-4-8(10)5-3-7/h2-5H,6H2.
What are the key properties of 5-(4-bromophenyl)-2-(isocyanomethyl)tetrazole?
5-(4-bromophenyl)-2-(isocyanomethyl)tetrazole has a molecular weight of 264.09 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-(isocyanomethyl)tetrazole is sourced from PubChem (CID 158886341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).