2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetonitrile

C10H15NO — CID 768677

IUPAC2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetonitrile
SMILESCC(=O)[C@H]1C[C@@H](CC#N)C1(C)C
InChIInChI=1S/C10H15NO/c1-7(12)9-6-8(4-5-11)10(9,2)3/h8-9H,4,6H2,1-3H3/t8-,9-/m1/s1
InChIKeyVILTYDDIGXXGBZ-RKDXNWHRSA-N
MW165.24 g/mol
LogP2.15
Rot. Bonds2

About 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetonitrile

2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetonitrile (PubChem CID 768677) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetonitrile
PubChem CID768677
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetonitrile
SMILESCC(=O)[C@H]1C[C@@H](CC#N)C1(C)C
InChIInChI=1S/C10H15NO/c1-7(12)9-6-8(4-5-11)10(9,2)3/h8-9H,4,6H2,1-3H3/t8-,9-/m1/s1
InChIKeyVILTYDDIGXXGBZ-RKDXNWHRSA-N
XLogP2.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetonitrile?
The IUPAC name of 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetonitrile (CID 768677) is 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetonitrile.
What is the SMILES notation for 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetonitrile?
The canonical SMILES for 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetonitrile is CC(=O)[C@H]1C[C@@H](CC#N)C1(C)C.
What is the InChIKey of 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetonitrile?
The InChIKey is VILTYDDIGXXGBZ-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H15NO/c1-7(12)9-6-8(4-5-11)10(9,2)3/h8-9H,4,6H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetonitrile?
2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetonitrile has a molecular weight of 165.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetonitrile is sourced from PubChem (CID 768677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).