2-amino-N-(4-cyano-2-methyl-3-oxocyclohexen-1-yl)-2-methylpropanamide

C12H17N3O2 — CID 123484351

IUPAC2-amino-N-(4-cyano-2-methyl-3-oxocyclohexen-1-yl)-2-methylpropanamide
SMILESCC1=C(NC(=O)C(C)(C)N)CCC(C#N)C1=O
InChIInChI=1S/C12H17N3O2/c1-7-9(15-11(17)12(2,3)14)5-4-8(6-13)10(7)16/h8H,4-5,14H2,1-3H3,(H,15,17)
InChIKeyHAIUFZBLEFNQNP-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.62
Rot. Bonds2

About 2-amino-N-(4-cyano-2-methyl-3-oxocyclohexen-1-yl)-2-methylpropanamide

2-amino-N-(4-cyano-2-methyl-3-oxocyclohexen-1-yl)-2-methylpropanamide (PubChem CID 123484351) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-amino-N-(4-cyano-2-methyl-3-oxocyclohexen-1-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-(4-cyano-2-methyl-3-oxocyclohexen-1-yl)-2-methylpropanamide
PubChem CID123484351
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-amino-N-(4-cyano-2-methyl-3-oxocyclohexen-1-yl)-2-methylpropanamide
SMILESCC1=C(NC(=O)C(C)(C)N)CCC(C#N)C1=O
InChIInChI=1S/C12H17N3O2/c1-7-9(15-11(17)12(2,3)14)5-4-8(6-13)10(7)16/h8H,4-5,14H2,1-3H3,(H,15,17)
InChIKeyHAIUFZBLEFNQNP-UHFFFAOYSA-N
XLogP0.62
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-4-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 130019959
5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 21687015
6-methyl-2-oxo-5-propanoyl-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 70464403
N-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide
CID 12592372
2-(Tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 66507740

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-cyano-2-methyl-3-oxocyclohexen-1-yl)-2-methylpropanamide?
The IUPAC name of 2-amino-N-(4-cyano-2-methyl-3-oxocyclohexen-1-yl)-2-methylpropanamide (CID 123484351) is 2-amino-N-(4-cyano-2-methyl-3-oxocyclohexen-1-yl)-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-(4-cyano-2-methyl-3-oxocyclohexen-1-yl)-2-methylpropanamide?
The canonical SMILES for 2-amino-N-(4-cyano-2-methyl-3-oxocyclohexen-1-yl)-2-methylpropanamide is CC1=C(NC(=O)C(C)(C)N)CCC(C#N)C1=O.
What is the InChIKey of 2-amino-N-(4-cyano-2-methyl-3-oxocyclohexen-1-yl)-2-methylpropanamide?
The InChIKey is HAIUFZBLEFNQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7-9(15-11(17)12(2,3)14)5-4-8(6-13)10(7)16/h8H,4-5,14H2,1-3H3,(H,15,17).
What are the key properties of 2-amino-N-(4-cyano-2-methyl-3-oxocyclohexen-1-yl)-2-methylpropanamide?
2-amino-N-(4-cyano-2-methyl-3-oxocyclohexen-1-yl)-2-methylpropanamide has a molecular weight of 235.29 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-cyano-2-methyl-3-oxocyclohexen-1-yl)-2-methylpropanamide is sourced from PubChem (CID 123484351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).