4-bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile

C13H14BrNO2 — CID 114081178

IUPAC4-bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(OCCCO)CCc2c(Br)cccc21
InChIInChI=1S/C13H14BrNO2/c14-12-4-1-3-11-10(12)5-6-13(11,9-15)17-8-2-7-16/h1,3-4,16H,2,5-8H2
InChIKeyLLKHZCDCJHOLIO-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.51
Rot. Bonds4

About 4-bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile

4-bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile (PubChem CID 114081178) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 4-bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile
PubChem CID114081178
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name4-bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(OCCCO)CCc2c(Br)cccc21
InChIInChI=1S/C13H14BrNO2/c14-12-4-1-3-11-10(12)5-6-13(11,9-15)17-8-2-7-16/h1,3-4,16H,2,5-8H2
InChIKeyLLKHZCDCJHOLIO-UHFFFAOYSA-N
XLogP2.51
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile
CID 141436552
2-(5-Bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile
CID 103376499
4-Fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile
CID 103376673
5-Fluoro-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile
CID 113808910
(1S)-4-bromo-1-prop-2-enoxy-2,3-dihydro-1H-indene
CID 67058122
(S)-4-bromo-1-hydroxy-indan-5-carbonitrile
CID 86700772
2-(2-Bromophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376544
5-bromo-1-hydroxy-2,3-dihydro-1H-indene-1-carbonitrile
CID 118957208
4-bromo-1-methoxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 123340903
4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 123805611
4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile;ethane
CID 145675793
5-Bromo-1-methoxy-2,3-dihydroindene-1-carbonitrile
CID 81695297

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 4-bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile (CID 114081178) is 4-bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 4-bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 4-bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile is N#CC1(OCCCO)CCc2c(Br)cccc21.
What is the InChIKey of 4-bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile?
The InChIKey is LLKHZCDCJHOLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-12-4-1-3-11-10(12)5-6-13(11,9-15)17-8-2-7-16/h1,3-4,16H,2,5-8H2.
What are the key properties of 4-bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile?
4-bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile has a molecular weight of 296.16 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 114081178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).