2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclopentene-1-carbonitrile

C14H18N2O — CID 139635685

IUPAC2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclopentene-1-carbonitrile
SMILESCC1(C)CC(=O)C=C(NC2=C(C#N)CCC2)C1
InChIInChI=1S/C14H18N2O/c1-14(2)7-11(6-12(17)8-14)16-13-5-3-4-10(13)9-15/h6,16H,3-5,7-8H2,1-2H3
InChIKeySRMPCZTXIQWSMR-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.81
Rot. Bonds2

About 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclopentene-1-carbonitrile

2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclopentene-1-carbonitrile (PubChem CID 139635685) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclopentene-1-carbonitrile.

Molecular Properties

Compound Name2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclopentene-1-carbonitrile
PubChem CID139635685
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclopentene-1-carbonitrile
SMILESCC1(C)CC(=O)C=C(NC2=C(C#N)CCC2)C1
InChIInChI=1S/C14H18N2O/c1-14(2)7-11(6-12(17)8-14)16-13-5-3-4-10(13)9-15/h6,16H,3-5,7-8H2,1-2H3
InChIKeySRMPCZTXIQWSMR-UHFFFAOYSA-N
XLogP2.81
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclopentene-1-carbonitrile?
The IUPAC name of 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclopentene-1-carbonitrile (CID 139635685) is 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclopentene-1-carbonitrile.
What is the SMILES notation for 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclopentene-1-carbonitrile?
The canonical SMILES for 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclopentene-1-carbonitrile is CC1(C)CC(=O)C=C(NC2=C(C#N)CCC2)C1.
What is the InChIKey of 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclopentene-1-carbonitrile?
The InChIKey is SRMPCZTXIQWSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(2)7-11(6-12(17)8-14)16-13-5-3-4-10(13)9-15/h6,16H,3-5,7-8H2,1-2H3.
What are the key properties of 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclopentene-1-carbonitrile?
2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclopentene-1-carbonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclopentene-1-carbonitrile is sourced from PubChem (CID 139635685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).