4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline

C15H20N2O2 — CID 58449480

IUPAC4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline
SMILESCC12CCC(c3ccc(N)c([N+](=O)[O-])c3)(CC1)CC2
InChIInChI=1S/C15H20N2O2/c1-14-4-7-15(8-5-14,9-6-14)11-2-3-12(16)13(10-11)17(18)19/h2-3,10H,4-9,16H2,1H3
InChIKeyJRBRZPNWECHLNM-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.79
Rot. Bonds2

About 4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline

4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline (PubChem CID 58449480) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline.

Molecular Properties

Compound Name4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline
PubChem CID58449480
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline
SMILESCC12CCC(c3ccc(N)c([N+](=O)[O-])c3)(CC1)CC2
InChIInChI=1S/C15H20N2O2/c1-14-4-7-15(8-5-14,9-6-14)11-2-3-12(16)13(10-11)17(18)19/h2-3,10H,4-9,16H2,1H3
InChIKeyJRBRZPNWECHLNM-UHFFFAOYSA-N
XLogP3.79
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline?
The IUPAC name of 4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline (CID 58449480) is 4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline.
What is the SMILES notation for 4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline?
The canonical SMILES for 4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline is CC12CCC(c3ccc(N)c([N+](=O)[O-])c3)(CC1)CC2.
What is the InChIKey of 4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline?
The InChIKey is JRBRZPNWECHLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-14-4-7-15(8-5-14,9-6-14)11-2-3-12(16)13(10-11)17(18)19/h2-3,10H,4-9,16H2,1H3.
What are the key properties of 4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline?
4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline has a molecular weight of 260.34 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline is sourced from PubChem (CID 58449480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).