3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)methylamino]propanenitrile

C12H18N2O — CID 71430585

IUPAC3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)methylamino]propanenitrile
SMILESCC1(C)CC(=O)C=C(CNCCC#N)C1
InChIInChI=1S/C12H18N2O/c1-12(2)7-10(6-11(15)8-12)9-14-5-3-4-13/h6,14H,3,5,7-9H2,1-2H3
InChIKeyKYFQZQDCHZMCIJ-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.81
Rot. Bonds4

About 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)methylamino]propanenitrile

3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)methylamino]propanenitrile (PubChem CID 71430585) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)methylamino]propanenitrile
PubChem CID71430585
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)methylamino]propanenitrile
SMILESCC1(C)CC(=O)C=C(CNCCC#N)C1
InChIInChI=1S/C12H18N2O/c1-12(2)7-10(6-11(15)8-12)9-14-5-3-4-13/h6,14H,3,5,7-9H2,1-2H3
InChIKeyKYFQZQDCHZMCIJ-UHFFFAOYSA-N
XLogP1.81
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)methylamino]propanenitrile?
The IUPAC name of 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)methylamino]propanenitrile (CID 71430585) is 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)methylamino]propanenitrile?
The canonical SMILES for 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)methylamino]propanenitrile is CC1(C)CC(=O)C=C(CNCCC#N)C1.
What is the InChIKey of 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)methylamino]propanenitrile?
The InChIKey is KYFQZQDCHZMCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-12(2)7-10(6-11(15)8-12)9-14-5-3-4-13/h6,14H,3,5,7-9H2,1-2H3.
What are the key properties of 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)methylamino]propanenitrile?
3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)methylamino]propanenitrile has a molecular weight of 206.29 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)methylamino]propanenitrile is sourced from PubChem (CID 71430585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).