3-[(1S)-2-oxocyclohexyl]propanenitrile

C9H13NO — CID 7000093

IUPAC3-[(1S)-2-oxocyclohexyl]propanenitrile
SMILESN#CCC[C@@H]1CCCCC1=O
InChIInChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2/t8-/m0/s1
InChIKeySPTVCXKSSRBTMN-QMMMGPOBSA-N
MW151.21 g/mol
LogP2.05
Rot. Bonds2

About 3-[(1S)-2-oxocyclohexyl]propanenitrile

3-[(1S)-2-oxocyclohexyl]propanenitrile (PubChem CID 7000093) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-[(1S)-2-oxocyclohexyl]propanenitrile.

Molecular Properties

Compound Name3-[(1S)-2-oxocyclohexyl]propanenitrile
PubChem CID7000093
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-[(1S)-2-oxocyclohexyl]propanenitrile
SMILESN#CCC[C@@H]1CCCCC1=O
InChIInChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2/t8-/m0/s1
InChIKeySPTVCXKSSRBTMN-QMMMGPOBSA-N
XLogP2.05
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-oxocyclohexyl]propanenitrile?
The IUPAC name of 3-[(1S)-2-oxocyclohexyl]propanenitrile (CID 7000093) is 3-[(1S)-2-oxocyclohexyl]propanenitrile.
What is the SMILES notation for 3-[(1S)-2-oxocyclohexyl]propanenitrile?
The canonical SMILES for 3-[(1S)-2-oxocyclohexyl]propanenitrile is N#CCC[C@@H]1CCCCC1=O.
What is the InChIKey of 3-[(1S)-2-oxocyclohexyl]propanenitrile?
The InChIKey is SPTVCXKSSRBTMN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2/t8-/m0/s1.
What are the key properties of 3-[(1S)-2-oxocyclohexyl]propanenitrile?
3-[(1S)-2-oxocyclohexyl]propanenitrile has a molecular weight of 151.21 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-oxocyclohexyl]propanenitrile is sourced from PubChem (CID 7000093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).