1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole

C12H18BrN3O2 — CID 65009948

IUPAC1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(CC2(CBr)CCCCCC2)cn1
InChIInChI=1S/C12H18BrN3O2/c13-8-12(5-3-1-2-4-6-12)9-15-7-11(14-10-15)16(17)18/h7,10H,1-6,8-9H2
InChIKeyHEJIOQPMQMTPQP-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.53
Rot. Bonds4

About 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole

1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole (PubChem CID 65009948) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole
PubChem CID65009948
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(CC2(CBr)CCCCCC2)cn1
InChIInChI=1S/C12H18BrN3O2/c13-8-12(5-3-1-2-4-6-12)9-15-7-11(14-10-15)16(17)18/h7,10H,1-6,8-9H2
InChIKeyHEJIOQPMQMTPQP-UHFFFAOYSA-N
XLogP3.53
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole?
The IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole (CID 65009948) is 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole.
What is the SMILES notation for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole?
The canonical SMILES for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole is O=[N+]([O-])c1cn(CC2(CBr)CCCCCC2)cn1.
What is the InChIKey of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole?
The InChIKey is HEJIOQPMQMTPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c13-8-12(5-3-1-2-4-6-12)9-15-7-11(14-10-15)16(17)18/h7,10H,1-6,8-9H2.
What are the key properties of 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole?
1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole has a molecular weight of 316.20 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole is sourced from PubChem (CID 65009948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).