2-amino-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile

C9H12N2O — CID 5073413

IUPAC2-amino-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1(C)CC(=O)C(C#N)=C(N)C1
InChIInChI=1S/C9H12N2O/c1-9(2)3-7(11)6(5-10)8(12)4-9/h3-4,11H2,1-2H3
InChIKeyDWKVBTFKAGKHOV-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.11
Rot. Bonds

About 2-amino-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile

2-amino-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 5073413) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-amino-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2-amino-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID5073413
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name2-amino-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1(C)CC(=O)C(C#N)=C(N)C1
InChIInChI=1S/C9H12N2O/c1-9(2)3-7(11)6(5-10)8(12)4-9/h3-4,11H2,1-2H3
InChIKeyDWKVBTFKAGKHOV-UHFFFAOYSA-N
XLogP1.11
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 2-amino-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 5073413) is 2-amino-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 2-amino-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 2-amino-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile is CC1(C)CC(=O)C(C#N)=C(N)C1.
What is the InChIKey of 2-amino-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is DWKVBTFKAGKHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-9(2)3-7(11)6(5-10)8(12)4-9/h3-4,11H2,1-2H3.
What are the key properties of 2-amino-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
2-amino-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 164.21 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 5073413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).