1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile

C18H16ClNO — CID 79115593

IUPAC1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile
SMILESCC(O)(c1ccc(Cl)cc1)C1(C#N)CCc2ccccc21
InChIInChI=1S/C18H16ClNO/c1-17(21,14-6-8-15(19)9-7-14)18(12-20)11-10-13-4-2-3-5-16(13)18/h2-9,21H,10-11H2,1H3
InChIKeyHGIXXPRBONXHNN-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.96
Rot. Bonds2

About 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile

1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile (PubChem CID 79115593) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile
PubChem CID79115593
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile
SMILESCC(O)(c1ccc(Cl)cc1)C1(C#N)CCc2ccccc21
InChIInChI=1S/C18H16ClNO/c1-17(21,14-6-8-15(19)9-7-14)18(12-20)11-10-13-4-2-3-5-16(13)18/h2-9,21H,10-11H2,1H3
InChIKeyHGIXXPRBONXHNN-UHFFFAOYSA-N
XLogP3.96
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile
CID 79115429
1-(2-hydroxy-3-methylbutan-2-yl)-2,3-dihydroindene-1-carbonitrile
CID 79129351
1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79126337
1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79129368
1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79115763
2-(1-hydroxy-1-phenylethyl)-1,3-dihydroindene-2-carbonitrile
CID 79130749
2-[2-(4-chlorophenyl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
CID 142556602
1-(2-methoxyethyl)-2,3-dihydroindene-1-carbonitrile
CID 65407473
1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 114867088
1-(1-hydroxy-2,2-dimethylcyclohexyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79842173
5-(4-chlorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 60865693
4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile
CID 79129239

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile (CID 79115593) is 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile is CC(O)(c1ccc(Cl)cc1)C1(C#N)CCc2ccccc21.
What is the InChIKey of 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile?
The InChIKey is HGIXXPRBONXHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c1-17(21,14-6-8-15(19)9-7-14)18(12-20)11-10-13-4-2-3-5-16(13)18/h2-9,21H,10-11H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile?
1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile has a molecular weight of 297.79 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 79115593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).