N-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide

C13H18N2O2 — CID 12592372

IUPACN-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide
SMILESCC(=O)NC1=C(C)C(=O)C(C)(CCC#N)CC1
InChIInChI=1S/C13H18N2O2/c1-9-11(15-10(2)16)5-7-13(3,12(9)17)6-4-8-14/h4-7H2,1-3H3,(H,15,16)
InChIKeyGHKYMKJURMSSLG-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.07
Rot. Bonds3

About N-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide

N-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide (PubChem CID 12592372) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide
PubChem CID12592372
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide
SMILESCC(=O)NC1=C(C)C(=O)C(C)(CCC#N)CC1
InChIInChI=1S/C13H18N2O2/c1-9-11(15-10(2)16)5-7-13(3,12(9)17)6-4-8-14/h4-7H2,1-3H3,(H,15,16)
InChIKeyGHKYMKJURMSSLG-UHFFFAOYSA-N
XLogP2.07
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide?
The IUPAC name of N-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide (CID 12592372) is N-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide.
What is the SMILES notation for N-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide?
The canonical SMILES for N-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide is CC(=O)NC1=C(C)C(=O)C(C)(CCC#N)CC1.
What is the InChIKey of N-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide?
The InChIKey is GHKYMKJURMSSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-11(15-10(2)16)5-7-13(3,12(9)17)6-4-8-14/h4-7H2,1-3H3,(H,15,16).
What are the key properties of N-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide?
N-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide has a molecular weight of 234.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide is sourced from PubChem (CID 12592372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).