2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile

C16H15NO — CID 124506949

IUPAC2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile
SMILESCOc1ccc2cccc3c2c1[C@H](CC#N)CC3
InChIInChI=1S/C16H15NO/c1-18-14-8-7-12-4-2-3-11-5-6-13(9-10-17)16(14)15(11)12/h2-4,7-8,13H,5-6,9H2,1H3/t13-/m0/s1
InChIKeyVJROXKBFMIMZDA-ZDUSSCGKSA-N
MW237.30 g/mol
LogP3.79
Rot. Bonds2

About 2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile

2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile (PubChem CID 124506949) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile
PubChem CID124506949
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile
SMILESCOc1ccc2cccc3c2c1[C@H](CC#N)CC3
InChIInChI=1S/C16H15NO/c1-18-14-8-7-12-4-2-3-11-5-6-13(9-10-17)16(14)15(11)12/h2-4,7-8,13H,5-6,9H2,1H3/t13-/m0/s1
InChIKeyVJROXKBFMIMZDA-ZDUSSCGKSA-N
XLogP3.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile?
The IUPAC name of 2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile (CID 124506949) is 2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile is COc1ccc2cccc3c2c1[C@H](CC#N)CC3.
What is the InChIKey of 2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile?
The InChIKey is VJROXKBFMIMZDA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15NO/c1-18-14-8-7-12-4-2-3-11-5-6-13(9-10-17)16(14)15(11)12/h2-4,7-8,13H,5-6,9H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile?
2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile has a molecular weight of 237.30 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile is sourced from PubChem (CID 124506949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).