1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile

C15H11Br2NO2 — CID 79136927

IUPAC1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(C(O)c2cc(Br)c(Br)o2)CCc2ccccc21
InChIInChI=1S/C15H11Br2NO2/c16-11-7-12(20-14(11)17)13(19)15(8-18)6-5-9-3-1-2-4-10(9)15/h1-4,7,13,19H,5-6H2
InChIKeyISLSHVRZTCROQQ-UHFFFAOYSA-N
MW397.07 g/mol
LogP4.25
Rot. Bonds2

About 1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile

1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile (PubChem CID 79136927) has the molecular formula C15H11Br2NO2 and a molecular weight of 397.07 g/mol. Its IUPAC name is 1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
PubChem CID79136927
Molecular FormulaC15H11Br2NO2
Molecular Weight397.07 g/mol
Exact Mass394.92
IUPAC Name1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(C(O)c2cc(Br)c(Br)o2)CCc2ccccc21
InChIInChI=1S/C15H11Br2NO2/c16-11-7-12(20-14(11)17)13(19)15(8-18)6-5-9-3-1-2-4-10(9)15/h1-4,7,13,19H,5-6H2
InChIKeyISLSHVRZTCROQQ-UHFFFAOYSA-N
XLogP4.25
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.07
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[hydroxy-(5-methylfuran-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile
CID 79137373
1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79136748
1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 115381485
1-[(3,5-difluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 106534478
1-[furan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79136839
1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile
CID 79137338
1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 106889628
1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 114867088
1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79125115
1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79124501
1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79125679
1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 115381477

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile (CID 79136927) is 1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile is N#CC1(C(O)c2cc(Br)c(Br)o2)CCc2ccccc21.
What is the InChIKey of 1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The InChIKey is ISLSHVRZTCROQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO2/c16-11-7-12(20-14(11)17)13(19)15(8-18)6-5-9-3-1-2-4-10(9)15/h1-4,7,13,19H,5-6H2.
What are the key properties of 1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile has a molecular weight of 397.07 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 79136927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).