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

C18H16BrNO — CID 79115429

IUPAC1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile
SMILESCC(O)(c1cccc(Br)c1)C1(C#N)CCc2ccccc21
InChIInChI=1S/C18H16BrNO/c1-17(21,14-6-4-7-15(19)11-14)18(12-20)10-9-13-5-2-3-8-16(13)18/h2-8,11,21H,9-10H2,1H3
InChIKeyXNOHHWIVVVHESP-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.06
Rot. Bonds2

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

1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile (PubChem CID 79115429) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile
PubChem CID79115429
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile
SMILESCC(O)(c1cccc(Br)c1)C1(C#N)CCc2ccccc21
InChIInChI=1S/C18H16BrNO/c1-17(21,14-6-4-7-15(19)11-14)18(12-20)10-9-13-5-2-3-8-16(13)18/h2-8,11,21H,9-10H2,1H3
InChIKeyXNOHHWIVVVHESP-UHFFFAOYSA-N
XLogP4.06
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile
CID 79115593
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-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79130290
1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79129368
1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile
CID 54887114
1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 65376816
1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 106676573
1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79124501
1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79136748
2-(3-bromophenyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-2-ol
CID 63773341
2-(1-hydroxy-1-phenylethyl)-1,3-dihydroindene-2-carbonitrile
CID 79130749

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile (CID 79115429) is 1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile is CC(O)(c1cccc(Br)c1)C1(C#N)CCc2ccccc21.
What is the InChIKey of 1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile?
The InChIKey is XNOHHWIVVVHESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO/c1-17(21,14-6-4-7-15(19)11-14)18(12-20)10-9-13-5-2-3-8-16(13)18/h2-8,11,21H,9-10H2,1H3.
What are the key properties of 1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile?
1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile has a molecular weight of 342.24 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 79115429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).