cis-(1S,3S)-3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile

C8H11NO — CID 86738007

IUPACcis-(1S,3S)-3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC(=O)[C@H]1[C@H](C#N)C1(C)C
InChIInChI=1S/C8H11NO/c1-5(10)7-6(4-9)8(7,2)3/h6-7H,1-3H3/t6-,7-/m0/s1
InChIKeyNTWGGFZYUKUYQS-BQBZGAKWSA-N
MW137.18 g/mol
LogP1.37
Rot. Bonds1

About cis-(1S,3S)-3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile

cis-(1S,3S)-3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile (PubChem CID 86738007) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is cis-(1S,3S)-3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,3S)-3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile
PubChem CID86738007
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Namecis-(1S,3S)-3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC(=O)[C@H]1[C@H](C#N)C1(C)C
InChIInChI=1S/C8H11NO/c1-5(10)7-6(4-9)8(7,2)3/h6-7H,1-3H3/t6-,7-/m0/s1
InChIKeyNTWGGFZYUKUYQS-BQBZGAKWSA-N
XLogP1.37
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile
CID 12953320
trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid
CID 89186244
1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone
CID 45085902
cis-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carbonitrile
CID 89186279
3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 175434398
trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 159613129
cis-(1R,3S)-3-(1-hydroxy-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102246219
1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 98051573
(2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile
CID 11868463
2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile
CID 7463116
bis(acetonitrile);bis(propan-2-one)
CID 163880321
cyanic acid;propan-2-one
CID 141158454

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile?
The IUPAC name of cis-(1S,3S)-3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile (CID 86738007) is cis-(1S,3S)-3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1S,3S)-3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1S,3S)-3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile is CC(=O)[C@H]1[C@H](C#N)C1(C)C.
What is the InChIKey of cis-(1S,3S)-3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile?
The InChIKey is NTWGGFZYUKUYQS-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H11NO/c1-5(10)7-6(4-9)8(7,2)3/h6-7H,1-3H3/t6-,7-/m0/s1.
What are the key properties of cis-(1S,3S)-3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile?
cis-(1S,3S)-3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile has a molecular weight of 137.18 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-acetyl-2,2-dimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 86738007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).