N-tert-butyl-2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetamide

C15H22N2O — CID 3063912

IUPACN-tert-butyl-2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetamide
SMILESCC(C)(C)NC(=O)CC1C2C=CC(C2)C1CC#N
InChIInChI=1S/C15H22N2O/c1-15(2,3)17-14(18)9-13-11-5-4-10(8-11)12(13)6-7-16/h4-5,10-13H,6,8-9H2,1-3H3,(H,17,18)
InChIKeyDSDRJKHECCDQFJ-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.64
Rot. Bonds3

About N-tert-butyl-2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetamide

N-tert-butyl-2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetamide (PubChem CID 3063912) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is N-tert-butyl-2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetamide
PubChem CID3063912
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC NameN-tert-butyl-2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetamide
SMILESCC(C)(C)NC(=O)CC1C2C=CC(C2)C1CC#N
InChIInChI=1S/C15H22N2O/c1-15(2,3)17-14(18)9-13-11-5-4-10(8-11)12(13)6-7-16/h4-5,10-13H,6,8-9H2,1-3H3,(H,17,18)
InChIKeyDSDRJKHECCDQFJ-UHFFFAOYSA-N
XLogP2.64
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetamide?
The IUPAC name of N-tert-butyl-2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetamide (CID 3063912) is N-tert-butyl-2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetamide is CC(C)(C)NC(=O)CC1C2C=CC(C2)C1CC#N.
What is the InChIKey of N-tert-butyl-2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetamide?
The InChIKey is DSDRJKHECCDQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-15(2,3)17-14(18)9-13-11-5-4-10(8-11)12(13)6-7-16/h4-5,10-13H,6,8-9H2,1-3H3,(H,17,18).
What are the key properties of N-tert-butyl-2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetamide?
N-tert-butyl-2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetamide has a molecular weight of 246.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetamide is sourced from PubChem (CID 3063912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).