2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile

C17H18N2O — CID 122372610

IUPAC2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile
SMILESN#CC(C#N)C(c1ccccc1)C1CCCCCC1=O
InChIInChI=1S/C17H18N2O/c18-11-14(12-19)17(13-7-3-1-4-8-13)15-9-5-2-6-10-16(15)20/h1,3-4,7-8,14-15,17H,2,5-6,9-10H2
InChIKeyXWOHHBASULMXQU-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.58
Rot. Bonds3

About 2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile

2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile (PubChem CID 122372610) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile.

Molecular Properties

Compound Name2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile
PubChem CID122372610
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile
SMILESN#CC(C#N)C(c1ccccc1)C1CCCCCC1=O
InChIInChI=1S/C17H18N2O/c18-11-14(12-19)17(13-7-3-1-4-8-13)15-9-5-2-6-10-16(15)20/h1,3-4,7-8,14-15,17H,2,5-6,9-10H2
InChIKeyXWOHHBASULMXQU-UHFFFAOYSA-N
XLogP3.58
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile?
The IUPAC name of 2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile (CID 122372610) is 2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile.
What is the SMILES notation for 2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile?
The canonical SMILES for 2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile is N#CC(C#N)C(c1ccccc1)C1CCCCCC1=O.
What is the InChIKey of 2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile?
The InChIKey is XWOHHBASULMXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c18-11-14(12-19)17(13-7-3-1-4-8-13)15-9-5-2-6-10-16(15)20/h1,3-4,7-8,14-15,17H,2,5-6,9-10H2.
What are the key properties of 2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile?
2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile has a molecular weight of 266.34 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile is sourced from PubChem (CID 122372610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).