2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole

C9H12BrN3O2 — CID 167328065

IUPAC2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(CC2CCCC2)c(Br)n1
InChIInChI=1S/C9H12BrN3O2/c10-9-11-8(13(14)15)6-12(9)5-7-3-1-2-4-7/h6-7H,1-5H2
InChIKeyWHXYKYGWCAAZFS-UHFFFAOYSA-N
MW274.12 g/mol
LogP2.74
Rot. Bonds3

About 2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole

2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole (PubChem CID 167328065) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole.

Molecular Properties

Compound Name2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole
PubChem CID167328065
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(CC2CCCC2)c(Br)n1
InChIInChI=1S/C9H12BrN3O2/c10-9-11-8(13(14)15)6-12(9)5-7-3-1-2-4-7/h6-7H,1-5H2
InChIKeyWHXYKYGWCAAZFS-UHFFFAOYSA-N
XLogP2.74
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 52.74
H-Bond Donors ≤ 50
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-bromo-1-(cyclopentylmethyl)-4-nitroimidazole?
The IUPAC name of 2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole (CID 167328065) is 2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole.
What is the SMILES notation for 2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole?
The canonical SMILES for 2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole is O=[N+]([O-])c1cn(CC2CCCC2)c(Br)n1.
What is the InChIKey of 2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole?
The InChIKey is WHXYKYGWCAAZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c10-9-11-8(13(14)15)6-12(9)5-7-3-1-2-4-7/h6-7H,1-5H2.
What are the key properties of 2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole?
2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole has a molecular weight of 274.12 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole is sourced from PubChem (CID 167328065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).