6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile

C12H17NO — CID 163530960

IUPAC6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile
SMILESCC(C)C1(C#N)CC2CCC(=O)C2C1
InChIInChI=1S/C12H17NO/c1-8(2)12(7-13)5-9-3-4-11(14)10(9)6-12/h8-10H,3-6H2,1-2H3
InChIKeyOVCVYEMTYVUWRI-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.54
Rot. Bonds1

About 6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile

6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile (PubChem CID 163530960) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile.

Molecular Properties

Compound Name6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile
PubChem CID163530960
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile
SMILESCC(C)C1(C#N)CC2CCC(=O)C2C1
InChIInChI=1S/C12H17NO/c1-8(2)12(7-13)5-9-3-4-11(14)10(9)6-12/h8-10H,3-6H2,1-2H3
InChIKeyOVCVYEMTYVUWRI-UHFFFAOYSA-N
XLogP2.54
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile?
The IUPAC name of 6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile (CID 163530960) is 6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile.
What is the SMILES notation for 6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile?
The canonical SMILES for 6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile is CC(C)C1(C#N)CC2CCC(=O)C2C1.
What is the InChIKey of 6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile?
The InChIKey is OVCVYEMTYVUWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-8(2)12(7-13)5-9-3-4-11(14)10(9)6-12/h8-10H,3-6H2,1-2H3.
What are the key properties of 6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile?
6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile has a molecular weight of 191.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-propan-2-yl-1,3,3a,4,5,6a-hexahydropentalene-2-carbonitrile is sourced from PubChem (CID 163530960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).