2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile

C9H13NO — CID 11030006

IUPAC2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile
SMILESCC1(C)C(=O)CC[C@H]1CC#N
InChIInChI=1S/C9H13NO/c1-9(2)7(5-6-10)3-4-8(9)11/h7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyRGDYFHVYDXUXJC-ZETCQYMHSA-N
MW151.21 g/mol
LogP1.91
Rot. Bonds1

About 2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile

2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile (PubChem CID 11030006) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile.

Molecular Properties

Compound Name2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile
PubChem CID11030006
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile
SMILESCC1(C)C(=O)CC[C@H]1CC#N
InChIInChI=1S/C9H13NO/c1-9(2)7(5-6-10)3-4-8(9)11/h7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyRGDYFHVYDXUXJC-ZETCQYMHSA-N
XLogP1.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile?
The IUPAC name of 2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile (CID 11030006) is 2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile.
What is the SMILES notation for 2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile?
The canonical SMILES for 2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile is CC1(C)C(=O)CC[C@H]1CC#N.
What is the InChIKey of 2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile?
The InChIKey is RGDYFHVYDXUXJC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO/c1-9(2)7(5-6-10)3-4-8(9)11/h7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of 2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile?
2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile has a molecular weight of 151.21 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile is sourced from PubChem (CID 11030006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).