N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

C17H23N3O2 — CID 663239

IUPACN,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)N(CCC#N)CCC#N)(CC1=O)C2(C)C
InChIInChI=1S/C17H23N3O2/c1-15(2)16(3)6-7-17(15,12-13(16)21)14(22)20(10-4-8-18)11-5-9-19/h4-7,10-12H2,1-3H3
InChIKeyPGPHVRVGPJEETH-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.43
Rot. Bonds5

About N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 663239) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID663239
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)N(CCC#N)CCC#N)(CC1=O)C2(C)C
InChIInChI=1S/C17H23N3O2/c1-15(2)16(3)6-7-17(15,12-13(16)21)14(22)20(10-4-8-18)11-5-9-19/h4-7,10-12H2,1-3H3
InChIKeyPGPHVRVGPJEETH-UHFFFAOYSA-N
XLogP2.43
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 663239) is N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)N(CCC#N)CCC#N)(CC1=O)C2(C)C.
What is the InChIKey of N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is PGPHVRVGPJEETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-15(2)16(3)6-7-17(15,12-13(16)21)14(22)20(10-4-8-18)11-5-9-19/h4-7,10-12H2,1-3H3.
What are the key properties of N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 663239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).