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

C16H20N2O3 — CID 2931336

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-nitrobenzamide
SMILESCC(NC(=O)c1ccccc1[N+](=O)[O-])C1CC2CCC1C2
InChIInChI=1S/C16H20N2O3/c1-10(14-9-11-6-7-12(14)8-11)17-16(19)13-4-2-3-5-15(13)18(20)21/h2-5,10-12,14H,6-9H2,1H3,(H,17,19)
InChIKeyRMHAGYCHBZKSPN-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.15
Rot. Bonds4

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

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-nitrobenzamide (PubChem CID 2931336) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-nitrobenzamide
PubChem CID2931336
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-nitrobenzamide
SMILESCC(NC(=O)c1ccccc1[N+](=O)[O-])C1CC2CCC1C2
InChIInChI=1S/C16H20N2O3/c1-10(14-9-11-6-7-12(14)8-11)17-16(19)13-4-2-3-5-15(13)18(20)21/h2-5,10-12,14H,6-9H2,1H3,(H,17,19)
InChIKeyRMHAGYCHBZKSPN-UHFFFAOYSA-N
XLogP3.15
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.15
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-nitrobenzamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-nitrobenzamide (CID 2931336) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-nitrobenzamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-nitrobenzamide is CC(NC(=O)c1ccccc1[N+](=O)[O-])C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-nitrobenzamide?
The InChIKey is RMHAGYCHBZKSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(14-9-11-6-7-12(14)8-11)17-16(19)13-4-2-3-5-15(13)18(20)21/h2-5,10-12,14H,6-9H2,1H3,(H,17,19).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-nitrobenzamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-nitrobenzamide has a molecular weight of 288.35 g/mol, XLogP of 3.15, 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-nitrobenzamide is sourced from PubChem (CID 2931336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).