2-(4-methoxy-1H-inden-1-yl)benzonitrile

C17H13NO — CID 23015540

IUPAC2-(4-methoxy-1H-inden-1-yl)benzonitrile
SMILESCOc1cccc2c1C=CC2c1ccccc1C#N
InChIInChI=1S/C17H13NO/c1-19-17-8-4-7-14-15(9-10-16(14)17)13-6-3-2-5-12(13)11-18/h2-10,15H,1H3
InChIKeyLBAGRPBEZFSJEY-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.73
Rot. Bonds2

About 2-(4-methoxy-1H-inden-1-yl)benzonitrile

2-(4-methoxy-1H-inden-1-yl)benzonitrile (PubChem CID 23015540) has the molecular formula C17H13NO and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(4-methoxy-1H-inden-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-methoxy-1H-inden-1-yl)benzonitrile
PubChem CID23015540
Molecular FormulaC17H13NO
Molecular Weight247.30 g/mol
Exact Mass247.10
IUPAC Name2-(4-methoxy-1H-inden-1-yl)benzonitrile
SMILESCOc1cccc2c1C=CC2c1ccccc1C#N
InChIInChI=1S/C17H13NO/c1-19-17-8-4-7-14-15(9-10-16(14)17)13-6-3-2-5-12(13)11-18/h2-10,15H,1H3
InChIKeyLBAGRPBEZFSJEY-UHFFFAOYSA-N
XLogP3.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1H-inden-1-yl)benzonitrile?
The IUPAC name of 2-(4-methoxy-1H-inden-1-yl)benzonitrile (CID 23015540) is 2-(4-methoxy-1H-inden-1-yl)benzonitrile.
What is the SMILES notation for 2-(4-methoxy-1H-inden-1-yl)benzonitrile?
The canonical SMILES for 2-(4-methoxy-1H-inden-1-yl)benzonitrile is COc1cccc2c1C=CC2c1ccccc1C#N.
What is the InChIKey of 2-(4-methoxy-1H-inden-1-yl)benzonitrile?
The InChIKey is LBAGRPBEZFSJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO/c1-19-17-8-4-7-14-15(9-10-16(14)17)13-6-3-2-5-12(13)11-18/h2-10,15H,1H3.
What are the key properties of 2-(4-methoxy-1H-inden-1-yl)benzonitrile?
2-(4-methoxy-1H-inden-1-yl)benzonitrile has a molecular weight of 247.30 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-1H-inden-1-yl)benzonitrile is sourced from PubChem (CID 23015540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).