(3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile

C11H15NO — CID 131160350

IUPAC(3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile
SMILESC[C@@]12CCC[C@]1(C)C(C#N)C(=O)C2
InChIInChI=1S/C11H15NO/c1-10-4-3-5-11(10,2)8(7-12)9(13)6-10/h8H,3-6H2,1-2H3/t8?,10-,11+/m0/s1
InChIKeySWBYTWJCTZQZDP-JCBFREDQSA-N
MW177.25 g/mol
LogP2.30
Rot. Bonds

About (3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile

(3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile (PubChem CID 131160350) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile.

Molecular Properties

Compound Name(3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile
PubChem CID131160350
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile
SMILESC[C@@]12CCC[C@]1(C)C(C#N)C(=O)C2
InChIInChI=1S/C11H15NO/c1-10-4-3-5-11(10,2)8(7-12)9(13)6-10/h8H,3-6H2,1-2H3/t8?,10-,11+/m0/s1
InChIKeySWBYTWJCTZQZDP-JCBFREDQSA-N
XLogP2.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methyl-4-(3-methyl-2-oxocyclopentyl)pentanenitrile
CID 85348807
Cyancampher
CID 2750869
3,3-Dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonitrile
CID 396133
2-(1,7-Dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)acetonitrile
CID 356816
3-(3,3-Dimethyl-2-oxocyclopentyl)propanenitrile
CID 10329651
4-methyl-4-[(1R,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile
CID 10965373
2-(4-Oxospiro[4.4]nonan-9-yl)acetonitrile
CID 11298274
3-(4,4-Dimethyl-2-oxocyclopentyl)propanenitrile
CID 11819380
2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile
CID 134922425
4-methyl-4-[(1S,3R)-3-methyl-2-oxocyclopentyl]pentanenitrile
CID 134925569
(1R,2R,5R)-2,6-dimethyl-7-oxobicyclo[3.2.0]heptane-1-carbonitrile
CID 134987528
3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile
CID 134987656

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile?
The IUPAC name of (3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile (CID 131160350) is (3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile.
What is the SMILES notation for (3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile?
The canonical SMILES for (3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile is C[C@@]12CCC[C@]1(C)C(C#N)C(=O)C2.
What is the InChIKey of (3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile?
The InChIKey is SWBYTWJCTZQZDP-JCBFREDQSA-N. The full InChI is InChI=1S/C11H15NO/c1-10-4-3-5-11(10,2)8(7-12)9(13)6-10/h8H,3-6H2,1-2H3/t8?,10-,11+/m0/s1.
What are the key properties of (3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile?
(3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile has a molecular weight of 177.25 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile is sourced from PubChem (CID 131160350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).