1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile

C19H19NO — CID 79125115

IUPAC1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)CCc3ccccc32)c(C)c1
InChIInChI=1S/C19H19NO/c1-13-7-8-16(14(2)11-13)18(21)19(12-20)10-9-15-5-3-4-6-17(15)19/h3-8,11,18,21H,9-10H2,1-2H3
InChIKeyFWAQUCYNGIANMH-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.74
Rot. Bonds2

About 1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile

1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile (PubChem CID 79125115) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
PubChem CID79125115
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)CCc3ccccc32)c(C)c1
InChIInChI=1S/C19H19NO/c1-13-7-8-16(14(2)11-13)18(21)19(12-20)10-9-15-5-3-4-6-17(15)19/h3-8,11,18,21H,9-10H2,1-2H3
InChIKeyFWAQUCYNGIANMH-UHFFFAOYSA-N
XLogP3.74
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile (CID 79125115) is 1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile is Cc1ccc(C(O)C2(C#N)CCc3ccccc32)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The InChIKey is FWAQUCYNGIANMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO/c1-13-7-8-16(14(2)11-13)18(21)19(12-20)10-9-15-5-3-4-6-17(15)19/h3-8,11,18,21H,9-10H2,1-2H3.
What are the key properties of 1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 79125115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).