N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline

C15H19ClN2O2 — CID 63536426

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline
SMILESCC(Nc1c(Cl)cccc1[N+](=O)[O-])C1CC2CCC1C2
InChIInChI=1S/C15H19ClN2O2/c1-9(12-8-10-5-6-11(12)7-10)17-15-13(16)3-2-4-14(15)18(19)20/h2-4,9-12,17H,5-8H2,1H3
InChIKeyARJLOIUYBJIMAO-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.48
Rot. Bonds4

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline (PubChem CID 63536426) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline
PubChem CID63536426
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline
SMILESCC(Nc1c(Cl)cccc1[N+](=O)[O-])C1CC2CCC1C2
InChIInChI=1S/C15H19ClN2O2/c1-9(12-8-10-5-6-11(12)7-10)17-15-13(16)3-2-4-14(15)18(19)20/h2-4,9-12,17H,5-8H2,1H3
InChIKeyARJLOIUYBJIMAO-UHFFFAOYSA-N
XLogP4.48
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline (CID 63536426) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline is CC(Nc1c(Cl)cccc1[N+](=O)[O-])C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline?
The InChIKey is ARJLOIUYBJIMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-9(12-8-10-5-6-11(12)7-10)17-15-13(16)3-2-4-14(15)18(19)20/h2-4,9-12,17H,5-8H2,1H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline has a molecular weight of 294.78 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline is sourced from PubChem (CID 63536426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).