2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile

C11H9NO — CID 69202093

IUPAC2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile
SMILESN#CCc1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C11H9NO/c12-6-5-8-1-2-9-3-4-11(13)10(9)7-8/h1-2,7H,3-5H2
InChIKeyICEIKPGOSBJXDC-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.88
Rot. Bonds1

About 2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile

2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile (PubChem CID 69202093) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile
PubChem CID69202093
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile
SMILESN#CCc1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C11H9NO/c12-6-5-8-1-2-9-3-4-11(13)10(9)7-8/h1-2,7H,3-5H2
InChIKeyICEIKPGOSBJXDC-UHFFFAOYSA-N
XLogP1.88
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile?
The IUPAC name of 2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile (CID 69202093) is 2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile.
What is the SMILES notation for 2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile?
The canonical SMILES for 2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile is N#CCc1ccc2c(c1)C(=O)CC2.
What is the InChIKey of 2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile?
The InChIKey is ICEIKPGOSBJXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c12-6-5-8-1-2-9-3-4-11(13)10(9)7-8/h1-2,7H,3-5H2.
What are the key properties of 2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile?
2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile has a molecular weight of 171.20 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile is sourced from PubChem (CID 69202093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).