2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine

C13H9BrN4O2 — CID 66867816

IUPAC2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine
SMILESO=[N+]([O-])c1cnc2nc(Cc3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C13H9BrN4O2/c14-9-3-1-8(2-4-9)5-12-16-11-6-10(18(19)20)7-15-13(11)17-12/h1-4,6-7H,5H2,(H,15,16,17)
InChIKeyJSHWQUJFWWSAEH-UHFFFAOYSA-N
MW333.15 g/mol
LogP3.22
Rot. Bonds3

About 2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine

2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine (PubChem CID 66867816) has the molecular formula C13H9BrN4O2 and a molecular weight of 333.15 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine
PubChem CID66867816
Molecular FormulaC13H9BrN4O2
Molecular Weight333.15 g/mol
Exact Mass331.99
IUPAC Name2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine
SMILESO=[N+]([O-])c1cnc2nc(Cc3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C13H9BrN4O2/c14-9-3-1-8(2-4-9)5-12-16-11-6-10(18(19)20)7-15-13(11)17-12/h1-4,6-7H,5H2,(H,15,16,17)
InChIKeyJSHWQUJFWWSAEH-UHFFFAOYSA-N
XLogP3.22
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine (CID 66867816) is 2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine is O=[N+]([O-])c1cnc2nc(Cc3ccc(Br)cc3)[nH]c2c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine?
The InChIKey is JSHWQUJFWWSAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O2/c14-9-3-1-8(2-4-9)5-12-16-11-6-10(18(19)20)7-15-13(11)17-12/h1-4,6-7H,5H2,(H,15,16,17).
What are the key properties of 2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine?
2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine has a molecular weight of 333.15 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-6-nitro-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 66867816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).