N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline

C14H17ClN2O2 — CID 63683935

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(Cl)c1NCC1CC2CCC1C2
InChIInChI=1S/C14H17ClN2O2/c15-12-2-1-3-13(17(18)19)14(12)16-8-11-7-9-4-5-10(11)6-9/h1-3,9-11,16H,4-8H2
InChIKeyAFXHKJQFMFIOCT-UHFFFAOYSA-N
MW280.75 g/mol
LogP4.10
Rot. Bonds4

About N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline

N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline (PubChem CID 63683935) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline
PubChem CID63683935
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(Cl)c1NCC1CC2CCC1C2
InChIInChI=1S/C14H17ClN2O2/c15-12-2-1-3-13(17(18)19)14(12)16-8-11-7-9-4-5-10(11)6-9/h1-3,9-11,16H,4-8H2
InChIKeyAFXHKJQFMFIOCT-UHFFFAOYSA-N
XLogP4.10
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 54.10
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-(2-bicyclo[2.2.1]heptanylmethyl)-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-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline (CID 63683935) is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline is O=[N+]([O-])c1cccc(Cl)c1NCC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline?
The InChIKey is AFXHKJQFMFIOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c15-12-2-1-3-13(17(18)19)14(12)16-8-11-7-9-4-5-10(11)6-9/h1-3,9-11,16H,4-8H2.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline?
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline has a molecular weight of 280.75 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline is sourced from PubChem (CID 63683935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).