3-[methyl-(2-oxocycloheptyl)amino]butanenitrile

C12H20N2O — CID 63223261

IUPAC3-[methyl-(2-oxocycloheptyl)amino]butanenitrile
SMILESCC(CC#N)N(C)C1CCCCCC1=O
InChIInChI=1S/C12H20N2O/c1-10(8-9-13)14(2)11-6-4-3-5-7-12(11)15/h10-11H,3-8H2,1-2H3
InChIKeyKAPCHTIBKIXPRR-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.12
Rot. Bonds3

About 3-[methyl-(2-oxocycloheptyl)amino]butanenitrile

3-[methyl-(2-oxocycloheptyl)amino]butanenitrile (PubChem CID 63223261) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-[methyl-(2-oxocycloheptyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl-(2-oxocycloheptyl)amino]butanenitrile
PubChem CID63223261
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name3-[methyl-(2-oxocycloheptyl)amino]butanenitrile
SMILESCC(CC#N)N(C)C1CCCCCC1=O
InChIInChI=1S/C12H20N2O/c1-10(8-9-13)14(2)11-6-4-3-5-7-12(11)15/h10-11H,3-8H2,1-2H3
InChIKeyKAPCHTIBKIXPRR-UHFFFAOYSA-N
XLogP2.12
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2-oxocycloheptyl)amino]butanenitrile?
The IUPAC name of 3-[methyl-(2-oxocycloheptyl)amino]butanenitrile (CID 63223261) is 3-[methyl-(2-oxocycloheptyl)amino]butanenitrile.
What is the SMILES notation for 3-[methyl-(2-oxocycloheptyl)amino]butanenitrile?
The canonical SMILES for 3-[methyl-(2-oxocycloheptyl)amino]butanenitrile is CC(CC#N)N(C)C1CCCCCC1=O.
What is the InChIKey of 3-[methyl-(2-oxocycloheptyl)amino]butanenitrile?
The InChIKey is KAPCHTIBKIXPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-10(8-9-13)14(2)11-6-4-3-5-7-12(11)15/h10-11H,3-8H2,1-2H3.
What are the key properties of 3-[methyl-(2-oxocycloheptyl)amino]butanenitrile?
3-[methyl-(2-oxocycloheptyl)amino]butanenitrile has a molecular weight of 208.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2-oxocycloheptyl)amino]butanenitrile is sourced from PubChem (CID 63223261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).