2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile

C10H13NO — CID 134922425

IUPAC2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile
SMILESN#CCC1CCC2C(=O)CCC12
InChIInChI=1S/C10H13NO/c11-6-5-7-1-2-9-8(7)3-4-10(9)12/h7-9H,1-5H2
InChIKeyDKWHSRBTVHZRFB-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.91
Rot. Bonds1

About 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile

2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile (PubChem CID 134922425) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile
PubChem CID134922425
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile
SMILESN#CCC1CCC2C(=O)CCC12
InChIInChI=1S/C10H13NO/c11-6-5-7-1-2-9-8(7)3-4-10(9)12/h7-9H,1-5H2
InChIKeyDKWHSRBTVHZRFB-UHFFFAOYSA-N
XLogP1.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile?
The IUPAC name of 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile (CID 134922425) is 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile?
The canonical SMILES for 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile is N#CCC1CCC2C(=O)CCC12.
What is the InChIKey of 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile?
The InChIKey is DKWHSRBTVHZRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c11-6-5-7-1-2-9-8(7)3-4-10(9)12/h7-9H,1-5H2.
What are the key properties of 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile?
2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile has a molecular weight of 163.22 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetonitrile is sourced from PubChem (CID 134922425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).