2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile;hydrochloride

C15H17ClN2O — CID 2828937

IUPAC2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile;hydrochloride
SMILESCC1(C)CC(=O)C=C(Nc2ccccc2C#N)C1.Cl
InChIInChI=1S/C15H16N2O.ClH/c1-15(2)8-12(7-13(18)9-15)17-14-6-4-3-5-11(14)10-16;/h3-7,17H,8-9H2,1-2H3;1H
InChIKeyMRJDUNSBSYZCCN-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.66
Rot. Bonds2

About 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile;hydrochloride

2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile;hydrochloride (PubChem CID 2828937) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile;hydrochloride
PubChem CID2828937
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile;hydrochloride
SMILESCC1(C)CC(=O)C=C(Nc2ccccc2C#N)C1.Cl
InChIInChI=1S/C15H16N2O.ClH/c1-15(2)8-12(7-13(18)9-15)17-14-6-4-3-5-11(14)10-16;/h3-7,17H,8-9H2,1-2H3;1H
InChIKeyMRJDUNSBSYZCCN-UHFFFAOYSA-N
XLogP3.66
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile;hydrochloride?
The IUPAC name of 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile;hydrochloride (CID 2828937) is 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile;hydrochloride?
The canonical SMILES for 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile;hydrochloride is CC1(C)CC(=O)C=C(Nc2ccccc2C#N)C1.Cl.
What is the InChIKey of 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile;hydrochloride?
The InChIKey is MRJDUNSBSYZCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O.ClH/c1-15(2)8-12(7-13(18)9-15)17-14-6-4-3-5-11(14)10-16;/h3-7,17H,8-9H2,1-2H3;1H.
What are the key properties of 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile;hydrochloride?
2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzonitrile;hydrochloride has a molecular weight of 276.77 g/mol, XLogP of 3.66, 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]benzonitrile;hydrochloride is sourced from PubChem (CID 2828937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).