trans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile

C16H19NO — CID 10911686

IUPACtrans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile
SMILESC[C@@H]1CCCC[C@@](C#N)(Cc2ccccc2)C1=O
InChIInChI=1S/C16H19NO/c1-13-7-5-6-10-16(12-17,15(13)18)11-14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-11H2,1H3/t13-,16+/m1/s1
InChIKeyVUXVHSHAMSDKJU-CJNGLKHVSA-N
MW241.33 g/mol
LogP3.52
Rot. Bonds2

About trans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile

trans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile (PubChem CID 10911686) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is trans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile
PubChem CID10911686
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Nametrans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile
SMILESC[C@@H]1CCCC[C@@](C#N)(Cc2ccccc2)C1=O
InChIInChI=1S/C16H19NO/c1-13-7-5-6-10-16(12-17,15(13)18)11-14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-11H2,1H3/t13-,16+/m1/s1
InChIKeyVUXVHSHAMSDKJU-CJNGLKHVSA-N
XLogP3.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile?
The IUPAC name of trans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile (CID 10911686) is trans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile.
What is the SMILES notation for trans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile?
The canonical SMILES for trans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile is C[C@@H]1CCCC[C@@](C#N)(Cc2ccccc2)C1=O.
What is the InChIKey of trans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile?
The InChIKey is VUXVHSHAMSDKJU-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H19NO/c1-13-7-5-6-10-16(12-17,15(13)18)11-14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-11H2,1H3/t13-,16+/m1/s1.
What are the key properties of trans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile?
trans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile has a molecular weight of 241.33 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile is sourced from PubChem (CID 10911686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).