2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile

C11H13NO — CID 10583394

IUPAC2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile
SMILESN#CCC12CCCC1=CC(=O)CC2
InChIInChI=1S/C11H13NO/c12-7-6-11-4-1-2-9(11)8-10(13)3-5-11/h8H,1-6H2
InChIKeyZYNLNLKFIZKEIU-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.36
Rot. Bonds1

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

2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile (PubChem CID 10583394) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile
PubChem CID10583394
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile
SMILESN#CCC12CCCC1=CC(=O)CC2
InChIInChI=1S/C11H13NO/c12-7-6-11-4-1-2-9(11)8-10(13)3-5-11/h8H,1-6H2
InChIKeyZYNLNLKFIZKEIU-UHFFFAOYSA-N
XLogP2.36
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile?
The IUPAC name of 2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile (CID 10583394) is 2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile.
What is the SMILES notation for 2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile?
The canonical SMILES for 2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile is N#CCC12CCCC1=CC(=O)CC2.
What is the InChIKey of 2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile?
The InChIKey is ZYNLNLKFIZKEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c12-7-6-11-4-1-2-9(11)8-10(13)3-5-11/h8H,1-6H2.
What are the key properties of 2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile?
2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile is sourced from PubChem (CID 10583394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).