2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone

C13H13ClN2O3 — CID 112576363

IUPAC2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1Cl)N1CC2CCC1C2
InChIInChI=1S/C13H13ClN2O3/c14-12-10(2-1-3-11(12)16(18)19)13(17)15-7-8-4-5-9(15)6-8/h1-3,8-9H,4-7H2
InChIKeyWTMXQURVEFOFLB-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.87
Rot. Bonds2

About 2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone

2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone (PubChem CID 112576363) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone
PubChem CID112576363
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1Cl)N1CC2CCC1C2
InChIInChI=1S/C13H13ClN2O3/c14-12-10(2-1-3-11(12)16(18)19)13(17)15-7-8-4-5-9(15)6-8/h1-3,8-9H,4-7H2
InChIKeyWTMXQURVEFOFLB-UHFFFAOYSA-N
XLogP2.87
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.87
H-Bond Donors ≤ 50
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 2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone 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 2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone (CID 112576363) is 2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1Cl)N1CC2CCC1C2.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone?
The InChIKey is WTMXQURVEFOFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c14-12-10(2-1-3-11(12)16(18)19)13(17)15-7-8-4-5-9(15)6-8/h1-3,8-9H,4-7H2.
What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone?
2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone has a molecular weight of 280.71 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone is sourced from PubChem (CID 112576363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).