3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile

C11H16N2O — CID 159952537

IUPAC3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile
SMILESCC(C)C1(C#N)CC2CNC(=O)C2C1
InChIInChI=1S/C11H16N2O/c1-7(2)11(6-12)3-8-5-13-10(14)9(8)4-11/h7-9H,3-5H2,1-2H3,(H,13,14)
InChIKeyZGBSXQZGXKIKKR-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.31
Rot. Bonds1

About 3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile

3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile (PubChem CID 159952537) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile.

Molecular Properties

Compound Name3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile
PubChem CID159952537
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile
SMILESCC(C)C1(C#N)CC2CNC(=O)C2C1
InChIInChI=1S/C11H16N2O/c1-7(2)11(6-12)3-8-5-13-10(14)9(8)4-11/h7-9H,3-5H2,1-2H3,(H,13,14)
InChIKeyZGBSXQZGXKIKKR-UHFFFAOYSA-N
XLogP1.31
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile
CID 163530960
5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile
CID 166840021
2-amino-N-(5-cyano-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl)-3-cyclopropylpropanamide
CID 166892905
1-propan-2-ylcyclopentane-1-carbonitrile
CID 58070341
(1S,5S)-1-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-one
CID 55299406
5-ethyl-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-one
CID 178068575
5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonitrile
CID 103195519
(3R)-3-(1-hydroxyethyl)azetidin-2-one
CID 68917580
(3S)-3-[(1S)-1-aminoethyl]azetidin-2-one
CID 54597772
(1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one
CID 102114501
N-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide
CID 170017068
(3S,4R)-3,4-di(propan-2-yl)pyrrolidin-2-one
CID 59706724

Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile?
The IUPAC name of 3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile (CID 159952537) is 3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile.
What is the SMILES notation for 3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile?
The canonical SMILES for 3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile is CC(C)C1(C#N)CC2CNC(=O)C2C1.
What is the InChIKey of 3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile?
The InChIKey is ZGBSXQZGXKIKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-7(2)11(6-12)3-8-5-13-10(14)9(8)4-11/h7-9H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile?
3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile has a molecular weight of 192.26 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile is sourced from PubChem (CID 159952537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).