1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole

C14H9BrN6O5 — CID 90683209

IUPAC1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole
SMILESO=[N+]([O-])c1cc(COc2nnnn2-c2ccc(Br)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9BrN6O5/c15-10-1-3-11(4-2-10)19-14(16-17-18-19)26-8-9-5-12(20(22)23)7-13(6-9)21(24)25/h1-7H,8H2
InChIKeyXPAUPULBXDOPMJ-UHFFFAOYSA-N
MW421.17 g/mol
LogP2.82
Rot. Bonds6

About 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole

1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole (PubChem CID 90683209) has the molecular formula C14H9BrN6O5 and a molecular weight of 421.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole
PubChem CID90683209
Molecular FormulaC14H9BrN6O5
Molecular Weight421.17 g/mol
Exact Mass419.98
IUPAC Name1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole
SMILESO=[N+]([O-])c1cc(COc2nnnn2-c2ccc(Br)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9BrN6O5/c15-10-1-3-11(4-2-10)19-14(16-17-18-19)26-8-9-5-12(20(22)23)7-13(6-9)21(24)25/h1-7H,8H2
InChIKeyXPAUPULBXDOPMJ-UHFFFAOYSA-N
XLogP2.82
TPSA139.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.17
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole?
The IUPAC name of 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole (CID 90683209) is 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole.
What is the SMILES notation for 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole?
The canonical SMILES for 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole is O=[N+]([O-])c1cc(COc2nnnn2-c2ccc(Br)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole?
The InChIKey is XPAUPULBXDOPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN6O5/c15-10-1-3-11(4-2-10)19-14(16-17-18-19)26-8-9-5-12(20(22)23)7-13(6-9)21(24)25/h1-7H,8H2.
What are the key properties of 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole?
1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole has a molecular weight of 421.17 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole is sourced from PubChem (CID 90683209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).