5-(2-bromo-5-nitrophenyl)-1-methyltetrazole

C8H6BrN5O2 — CID 59442704

IUPAC5-(2-bromo-5-nitrophenyl)-1-methyltetrazole
SMILESCn1nnnc1-c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C8H6BrN5O2/c1-13-8(10-11-12-13)6-4-5(14(15)16)2-3-7(6)9/h2-4H,1H3
InChIKeyARWMMYZEEYRESQ-UHFFFAOYSA-N
MW284.07 g/mol
LogP1.55
Rot. Bonds2

About 5-(2-bromo-5-nitrophenyl)-1-methyltetrazole

5-(2-bromo-5-nitrophenyl)-1-methyltetrazole (PubChem CID 59442704) has the molecular formula C8H6BrN5O2 and a molecular weight of 284.07 g/mol. Its IUPAC name is 5-(2-bromo-5-nitrophenyl)-1-methyltetrazole.

Molecular Properties

Compound Name5-(2-bromo-5-nitrophenyl)-1-methyltetrazole
PubChem CID59442704
Molecular FormulaC8H6BrN5O2
Molecular Weight284.07 g/mol
Exact Mass282.97
IUPAC Name5-(2-bromo-5-nitrophenyl)-1-methyltetrazole
SMILESCn1nnnc1-c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C8H6BrN5O2/c1-13-8(10-11-12-13)6-4-5(14(15)16)2-3-7(6)9/h2-4H,1H3
InChIKeyARWMMYZEEYRESQ-UHFFFAOYSA-N
XLogP1.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 51.55
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-bromo-5-nitrophenyl)-1-methyltetrazole?
The IUPAC name of 5-(2-bromo-5-nitrophenyl)-1-methyltetrazole (CID 59442704) is 5-(2-bromo-5-nitrophenyl)-1-methyltetrazole.
What is the SMILES notation for 5-(2-bromo-5-nitrophenyl)-1-methyltetrazole?
The canonical SMILES for 5-(2-bromo-5-nitrophenyl)-1-methyltetrazole is Cn1nnnc1-c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 5-(2-bromo-5-nitrophenyl)-1-methyltetrazole?
The InChIKey is ARWMMYZEEYRESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN5O2/c1-13-8(10-11-12-13)6-4-5(14(15)16)2-3-7(6)9/h2-4H,1H3.
What are the key properties of 5-(2-bromo-5-nitrophenyl)-1-methyltetrazole?
5-(2-bromo-5-nitrophenyl)-1-methyltetrazole has a molecular weight of 284.07 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-5-nitrophenyl)-1-methyltetrazole is sourced from PubChem (CID 59442704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).