3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile

C10H14N2O — CID 92539412

IUPAC3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile
SMILESC[C@@]1(CCC#N)CCC(N)=CC1=O
InChIInChI=1S/C10H14N2O/c1-10(4-2-6-11)5-3-8(12)7-9(10)13/h7H,2-5,12H2,1H3/t10-/m1/s1
InChIKeyFSAZPQJLUPJQJA-SNVBAGLBSA-N
MW178.23 g/mol
LogP1.50
Rot. Bonds2

About 3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile

3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile (PubChem CID 92539412) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile
PubChem CID92539412
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile
SMILESC[C@@]1(CCC#N)CCC(N)=CC1=O
InChIInChI=1S/C10H14N2O/c1-10(4-2-6-11)5-3-8(12)7-9(10)13/h7H,2-5,12H2,1H3/t10-/m1/s1
InChIKeyFSAZPQJLUPJQJA-SNVBAGLBSA-N
XLogP1.50
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile?
The IUPAC name of 3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile (CID 92539412) is 3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile.
What is the SMILES notation for 3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile?
The canonical SMILES for 3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile is C[C@@]1(CCC#N)CCC(N)=CC1=O.
What is the InChIKey of 3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile?
The InChIKey is FSAZPQJLUPJQJA-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H14N2O/c1-10(4-2-6-11)5-3-8(12)7-9(10)13/h7H,2-5,12H2,1H3/t10-/m1/s1.
What are the key properties of 3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile?
3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile has a molecular weight of 178.23 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile is sourced from PubChem (CID 92539412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).