2-benzyl-2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile

C17H18N2 — CID 139089766

IUPAC2-benzyl-2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile
SMILESN#CC(C#N)(Cc1ccccc1)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C17H18N2/c18-11-17(12-19,10-13-4-2-1-3-5-13)16-9-14-6-7-15(16)8-14/h1-5,14-16H,6-10H2/t14-,15+,16+/m1/s1
InChIKeyFTCMBFWSBUHZMQ-PMPSAXMXSA-N
MW250.34 g/mol
LogP3.70
Rot. Bonds3

About 2-benzyl-2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile

2-benzyl-2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile (PubChem CID 139089766) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-benzyl-2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile.

Molecular Properties

Compound Name2-benzyl-2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile
PubChem CID139089766
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name2-benzyl-2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile
SMILESN#CC(C#N)(Cc1ccccc1)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C17H18N2/c18-11-17(12-19,10-13-4-2-1-3-5-13)16-9-14-6-7-15(16)8-14/h1-5,14-16H,6-10H2/t14-,15+,16+/m1/s1
InChIKeyFTCMBFWSBUHZMQ-PMPSAXMXSA-N
XLogP3.70
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile?
The IUPAC name of 2-benzyl-2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile (CID 139089766) is 2-benzyl-2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile.
What is the SMILES notation for 2-benzyl-2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile?
The canonical SMILES for 2-benzyl-2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile is N#CC(C#N)(Cc1ccccc1)[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 2-benzyl-2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile?
The InChIKey is FTCMBFWSBUHZMQ-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H18N2/c18-11-17(12-19,10-13-4-2-1-3-5-13)16-9-14-6-7-15(16)8-14/h1-5,14-16H,6-10H2/t14-,15+,16+/m1/s1.
What are the key properties of 2-benzyl-2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile?
2-benzyl-2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile has a molecular weight of 250.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile is sourced from PubChem (CID 139089766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).