5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole

C13H8BrN5O2 — CID 19935790

IUPAC5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole
SMILESO=[N+]([O-])c1ccc(-n2nnnc2-c2ccccc2Br)cc1
InChIInChI=1S/C13H8BrN5O2/c14-12-4-2-1-3-11(12)13-15-16-17-18(13)9-5-7-10(8-6-9)19(20)21/h1-8H
InChIKeyCCNJJLWTHMYYQO-UHFFFAOYSA-N
MW346.14 g/mol
LogP3.00
Rot. Bonds3

About 5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole

5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole (PubChem CID 19935790) has the molecular formula C13H8BrN5O2 and a molecular weight of 346.14 g/mol. Its IUPAC name is 5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole.

Molecular Properties

Compound Name5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole
PubChem CID19935790
Molecular FormulaC13H8BrN5O2
Molecular Weight346.14 g/mol
Exact Mass344.99
IUPAC Name5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole
SMILESO=[N+]([O-])c1ccc(-n2nnnc2-c2ccccc2Br)cc1
InChIInChI=1S/C13H8BrN5O2/c14-12-4-2-1-3-11(12)13-15-16-17-18(13)9-5-7-10(8-6-9)19(20)21/h1-8H
InChIKeyCCNJJLWTHMYYQO-UHFFFAOYSA-N
XLogP3.00
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole?
The IUPAC name of 5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole (CID 19935790) is 5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole.
What is the SMILES notation for 5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole?
The canonical SMILES for 5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole is O=[N+]([O-])c1ccc(-n2nnnc2-c2ccccc2Br)cc1.
What is the InChIKey of 5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole?
The InChIKey is CCNJJLWTHMYYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN5O2/c14-12-4-2-1-3-11(12)13-15-16-17-18(13)9-5-7-10(8-6-9)19(20)21/h1-8H.
What are the key properties of 5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole?
5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole has a molecular weight of 346.14 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole is sourced from PubChem (CID 19935790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).