N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-4-nitrobenzamide

C16H19ClN2O3 — CID 3514211

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-4-nitrobenzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CC2CCC1C2
InChIInChI=1S/C16H19ClN2O3/c1-9(14-7-10-2-3-11(14)6-10)18-16(20)13-5-4-12(19(21)22)8-15(13)17/h4-5,8-11,14H,2-3,6-7H2,1H3,(H,18,20)
InChIKeyBOQHEVYQIXGRBL-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.80
Rot. Bonds4

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-4-nitrobenzamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-4-nitrobenzamide (PubChem CID 3514211) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-4-nitrobenzamide
PubChem CID3514211
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-4-nitrobenzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CC2CCC1C2
InChIInChI=1S/C16H19ClN2O3/c1-9(14-7-10-2-3-11(14)6-10)18-16(20)13-5-4-12(19(21)22)8-15(13)17/h4-5,8-11,14H,2-3,6-7H2,1H3,(H,18,20)
InChIKeyBOQHEVYQIXGRBL-UHFFFAOYSA-N
XLogP3.80
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.80
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-4-nitrobenzamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-4-nitrobenzamide (CID 3514211) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-4-nitrobenzamide is CC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-4-nitrobenzamide?
The InChIKey is BOQHEVYQIXGRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-9(14-7-10-2-3-11(14)6-10)18-16(20)13-5-4-12(19(21)22)8-15(13)17/h4-5,8-11,14H,2-3,6-7H2,1H3,(H,18,20).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-4-nitrobenzamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-4-nitrobenzamide has a molecular weight of 322.79 g/mol, XLogP of 3.80, 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-4-nitrobenzamide is sourced from PubChem (CID 3514211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).