1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile

C18H16BrNO — CID 65407849

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile
SMILESCOc1ccc(CC2(C#N)CCc3ccccc32)cc1Br
InChIInChI=1S/C18H16BrNO/c1-21-17-7-6-13(10-16(17)19)11-18(12-20)9-8-14-4-2-3-5-15(14)18/h2-7,10H,8-9,11H2,1H3
InChIKeyUNMWOMZKXHMHJG-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.41
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile

1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile (PubChem CID 65407849) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile
PubChem CID65407849
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile
SMILESCOc1ccc(CC2(C#N)CCc3ccccc32)cc1Br
InChIInChI=1S/C18H16BrNO/c1-21-17-7-6-13(10-16(17)19)11-18(12-20)9-8-14-4-2-3-5-15(14)18/h2-7,10H,8-9,11H2,1H3
InChIKeyUNMWOMZKXHMHJG-UHFFFAOYSA-N
XLogP4.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methoxyethyl)-2,3-dihydroindene-1-carbonitrile
CID 65407473
1-(thiophen-3-ylmethyl)-2,3-dihydroindene-1-carbonitrile
CID 65408435
1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65394935
1-(3-methoxypropyl)-2,3-dihydroindene-1-carbonitrile
CID 65409010
1-butyl-2,3-dihydroindene-1-carbonitrile
CID 65408816
1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242478
4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol
CID 65074970
2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 102548362
1-[3-(2-methoxyethoxy)propyl]-2,3-dihydroindene-1-carbonitrile
CID 103415058
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile
CID 65407281
1-[(3-bromo-4-methoxyphenyl)methyl]-3,5-dimethylcyclohexan-1-ol
CID 64735356
1-(1,3-thiazol-5-ylmethyl)-2,3-dihydroindene-1-carbonitrile
CID 112645128

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile (CID 65407849) is 1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile is COc1ccc(CC2(C#N)CCc3ccccc32)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile?
The InChIKey is UNMWOMZKXHMHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO/c1-21-17-7-6-13(10-16(17)19)11-18(12-20)9-8-14-4-2-3-5-15(14)18/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile?
1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile has a molecular weight of 342.24 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 65407849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).