5-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride

C19H13BrClN7O6 — CID 173444972

IUPAC5-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride
SMILESCl.O=[N+]([O-])c1cc([N+](=O)[O-])c(N2NC(c3ccc(Br)cc3)=NN2c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12BrN7O6.ClH/c20-13-8-6-12(7-9-13)19-21-23(14-4-2-1-3-5-14)24(22-19)18-16(26(30)31)10-15(25(28)29)11-17(18)27(32)33;/h1-11H,(H,21,22);1H
InChIKeyXFMFNWWBBFEZCI-UHFFFAOYSA-N
MW550.71 g/mol
LogP4.70
Rot. Bonds6

About 5-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride

5-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride (PubChem CID 173444972) has the molecular formula C19H13BrClN7O6 and a molecular weight of 550.71 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride
PubChem CID173444972
Molecular FormulaC19H13BrClN7O6
Molecular Weight550.71 g/mol
Exact Mass548.98
IUPAC Name5-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride
SMILESCl.O=[N+]([O-])c1cc([N+](=O)[O-])c(N2NC(c3ccc(Br)cc3)=NN2c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12BrN7O6.ClH/c20-13-8-6-12(7-9-13)19-21-23(14-4-2-1-3-5-14)24(22-19)18-16(26(30)31)10-15(25(28)29)11-17(18)27(32)33;/h1-11H,(H,21,22);1H
InChIKeyXFMFNWWBBFEZCI-UHFFFAOYSA-N
XLogP4.70
TPSA160.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride?
The IUPAC name of 5-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride (CID 173444972) is 5-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride.
What is the SMILES notation for 5-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride?
The canonical SMILES for 5-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride is Cl.O=[N+]([O-])c1cc([N+](=O)[O-])c(N2NC(c3ccc(Br)cc3)=NN2c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride?
The InChIKey is XFMFNWWBBFEZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN7O6.ClH/c20-13-8-6-12(7-9-13)19-21-23(14-4-2-1-3-5-14)24(22-19)18-16(26(30)31)10-15(25(28)29)11-17(18)27(32)33;/h1-11H,(H,21,22);1H.
What are the key properties of 5-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride?
5-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride has a molecular weight of 550.71 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride is sourced from PubChem (CID 173444972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).