2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile

C10H15NO2 — CID 99639211

IUPAC2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile
SMILESCC(=O)[C@H](O)[C@H]1[C@@H](CC#N)C1(C)C
InChIInChI=1S/C10H15NO2/c1-6(12)9(13)8-7(4-5-11)10(8,2)3/h7-9,13H,4H2,1-3H3/t7-,8-,9+/m1/s1
InChIKeyLQAIHLLZVVNIMP-HLTSFMKQSA-N
MW181.23 g/mol
LogP1.12
Rot. Bonds3

About 2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile

2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile (PubChem CID 99639211) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile
PubChem CID99639211
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile
SMILESCC(=O)[C@H](O)[C@H]1[C@@H](CC#N)C1(C)C
InChIInChI=1S/C10H15NO2/c1-6(12)9(13)8-7(4-5-11)10(8,2)3/h7-9,13H,4H2,1-3H3/t7-,8-,9+/m1/s1
InChIKeyLQAIHLLZVVNIMP-HLTSFMKQSA-N
XLogP1.12
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile?
The IUPAC name of 2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile (CID 99639211) is 2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile.
What is the SMILES notation for 2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile?
The canonical SMILES for 2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile is CC(=O)[C@H](O)[C@H]1[C@@H](CC#N)C1(C)C.
What is the InChIKey of 2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile?
The InChIKey is LQAIHLLZVVNIMP-HLTSFMKQSA-N. The full InChI is InChI=1S/C10H15NO2/c1-6(12)9(13)8-7(4-5-11)10(8,2)3/h7-9,13H,4H2,1-3H3/t7-,8-,9+/m1/s1.
What are the key properties of 2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile?
2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile has a molecular weight of 181.23 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile is sourced from PubChem (CID 99639211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).