1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile

C16H14BrNOS — CID 115381477

IUPAC1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESN#CC1(C(O)c2sccc2Br)CCCc2ccccc21
InChIInChI=1S/C16H14BrNOS/c17-13-7-9-20-14(13)15(19)16(10-18)8-3-5-11-4-1-2-6-12(11)16/h1-2,4,6-7,9,15,19H,3,5,8H2
InChIKeyZNUASOLEIPWLEN-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.34
Rot. Bonds2

About 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile

1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 115381477) has the molecular formula C16H14BrNOS and a molecular weight of 348.27 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID115381477
Molecular FormulaC16H14BrNOS
Molecular Weight348.27 g/mol
Exact Mass347.00
IUPAC Name1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESN#CC1(C(O)c2sccc2Br)CCCc2ccccc21
InChIInChI=1S/C16H14BrNOS/c17-13-7-9-20-14(13)15(19)16(10-18)8-3-5-11-4-1-2-6-12(11)16/h1-2,4,6-7,9,15,19H,3,5,8H2
InChIKeyZNUASOLEIPWLEN-UHFFFAOYSA-N
XLogP4.34
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 115381485
1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79124501
1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 106889628
1-[furan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79136839
1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79125840
1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 113298341
1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79136748
1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79124090
1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79136927
1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile
CID 79137338
1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 106676573
1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 116503426

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 115381477) is 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile is N#CC1(C(O)c2sccc2Br)CCCc2ccccc21.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is ZNUASOLEIPWLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNOS/c17-13-7-9-20-14(13)15(19)16(10-18)8-3-5-11-4-1-2-6-12(11)16/h1-2,4,6-7,9,15,19H,3,5,8H2.
What are the key properties of 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 348.27 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 115381477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).