1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole

C15H18BrN3O2 — CID 65001777

IUPAC1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole
SMILESO=[N+]([O-])c1ccc2cnn(CC3(CBr)CCCCC3)c2c1
InChIInChI=1S/C15H18BrN3O2/c16-10-15(6-2-1-3-7-15)11-18-14-8-13(19(20)21)5-4-12(14)9-17-18/h4-5,8-9H,1-3,6-7,10-11H2
InChIKeyFRCUJZMOLICYKE-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.29
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole

1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole (PubChem CID 65001777) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole
PubChem CID65001777
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole
SMILESO=[N+]([O-])c1ccc2cnn(CC3(CBr)CCCCC3)c2c1
InChIInChI=1S/C15H18BrN3O2/c16-10-15(6-2-1-3-7-15)11-18-14-8-13(19(20)21)5-4-12(14)9-17-18/h4-5,8-9H,1-3,6-7,10-11H2
InChIKeyFRCUJZMOLICYKE-UHFFFAOYSA-N
XLogP4.29
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.29
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)cyclohexyl]methyl]-6-nitroindazole?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole (CID 65001777) is 1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole is O=[N+]([O-])c1ccc2cnn(CC3(CBr)CCCCC3)c2c1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole?
The InChIKey is FRCUJZMOLICYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c16-10-15(6-2-1-3-7-15)11-18-14-8-13(19(20)21)5-4-12(14)9-17-18/h4-5,8-9H,1-3,6-7,10-11H2.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole?
1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole has a molecular weight of 352.23 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole is sourced from PubChem (CID 65001777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).