1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile

C19H19NO — CID 79125679

IUPAC1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
SMILESCCc1ccccc1C(O)C1(C#N)CCc2ccccc21
InChIInChI=1S/C19H19NO/c1-2-14-7-3-5-9-16(14)18(21)19(13-20)12-11-15-8-4-6-10-17(15)19/h3-10,18,21H,2,11-12H2,1H3
InChIKeyABGRNTYVGOQUFD-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.69
Rot. Bonds3

About 1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile

1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile (PubChem CID 79125679) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
PubChem CID79125679
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
SMILESCCc1ccccc1C(O)C1(C#N)CCc2ccccc21
InChIInChI=1S/C19H19NO/c1-2-14-7-3-5-9-16(14)18(21)19(13-20)12-11-15-8-4-6-10-17(15)19/h3-10,18,21H,2,11-12H2,1H3
InChIKeyABGRNTYVGOQUFD-UHFFFAOYSA-N
XLogP3.69
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile (CID 79125679) is 1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile is CCc1ccccc1C(O)C1(C#N)CCc2ccccc21.
What is the InChIKey of 1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The InChIKey is ABGRNTYVGOQUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO/c1-2-14-7-3-5-9-16(14)18(21)19(13-20)12-11-15-8-4-6-10-17(15)19/h3-10,18,21H,2,11-12H2,1H3.
What are the key properties of 1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 79125679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).