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

C17H14BrNO — CID 79136748

IUPAC1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(C(O)c2ccc(Br)cc2)CCc2ccccc21
InChIInChI=1S/C17H14BrNO/c18-14-7-5-13(6-8-14)16(20)17(11-19)10-9-12-3-1-2-4-15(12)17/h1-8,16,20H,9-10H2
InChIKeyAIKSXPDFJPCJGH-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.89
Rot. Bonds2

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

1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile (PubChem CID 79136748) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
PubChem CID79136748
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(C(O)c2ccc(Br)cc2)CCc2ccccc21
InChIInChI=1S/C17H14BrNO/c18-14-7-5-13(6-8-14)16(20)17(11-19)10-9-12-3-1-2-4-15(12)17/h1-8,16,20H,9-10H2
InChIKeyAIKSXPDFJPCJGH-UHFFFAOYSA-N
XLogP3.89
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile (CID 79136748) is 1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile is N#CC1(C(O)c2ccc(Br)cc2)CCc2ccccc21.
What is the InChIKey of 1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The InChIKey is AIKSXPDFJPCJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO/c18-14-7-5-13(6-8-14)16(20)17(11-19)10-9-12-3-1-2-4-15(12)17/h1-8,16,20H,9-10H2.
What are the key properties of 1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile has a molecular weight of 328.21 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 79136748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).