3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile

C12H11NO — CID 86694682

IUPAC3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile
SMILESN#CCC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C12H11NO/c13-7-6-12(14)11-8-10(11)9-4-2-1-3-5-9/h1-5,10-11H,6,8H2/t10-,11+/m0/s1
InChIKeyLKMDBVHQUZFJPE-WDEREUQCSA-N
MW185.23 g/mol
LogP2.27
Rot. Bonds3

About 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile

3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile (PubChem CID 86694682) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile
PubChem CID86694682
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile
SMILESN#CCC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C12H11NO/c13-7-6-12(14)11-8-10(11)9-4-2-1-3-5-9/h1-5,10-11H,6,8H2/t10-,11+/m0/s1
InChIKeyLKMDBVHQUZFJPE-WDEREUQCSA-N
XLogP2.27
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-[(1S,2R)-2-phenylcyclopropyl]ethanone
CID 164769669
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate
CID 101155586
2-(furan-2-yl)-1-(2-phenylcyclopropyl)ethanone
CID 115795569
3-(methylamino)-1-(2-phenylcyclopropyl)propan-1-one
CID 116561052
N-(2-cyanophenyl)-2-phenylcyclopropane-1-carboxamide
CID 3093789
3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one
CID 114969559
2-(4-fluorophenyl)-1-[(1S,2S)-2-phenylcyclopropyl]ethanone
CID 159213870
2-(tert-butylamino)-1-(2-phenylcyclopropyl)ethanone
CID 116588801
2-[(2-methylpropan-2-yl)oxy]-1-(2-phenylcyclopropyl)ethanone
CID 105134784
1-(2-phenylcyclopropyl)hex-5-en-1-one
CID 114974761

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile?
The IUPAC name of 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile (CID 86694682) is 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile?
The canonical SMILES for 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile is N#CCC(=O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile?
The InChIKey is LKMDBVHQUZFJPE-WDEREUQCSA-N. The full InChI is InChI=1S/C12H11NO/c13-7-6-12(14)11-8-10(11)9-4-2-1-3-5-9/h1-5,10-11H,6,8H2/t10-,11+/m0/s1.
What are the key properties of 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile?
3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile has a molecular weight of 185.23 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile is sourced from PubChem (CID 86694682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).