1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile

C15H12BrNOS — CID 115381485

IUPAC1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(C(O)c2sccc2Br)CCc2ccccc21
InChIInChI=1S/C15H12BrNOS/c16-12-6-8-19-13(12)14(18)15(9-17)7-5-10-3-1-2-4-11(10)15/h1-4,6,8,14,18H,5,7H2
InChIKeyPBEIGFTTWCNLHW-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.95
Rot. Bonds2

About 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile

1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile (PubChem CID 115381485) has the molecular formula C15H12BrNOS and a molecular weight of 334.24 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
PubChem CID115381485
Molecular FormulaC15H12BrNOS
Molecular Weight334.24 g/mol
Exact Mass332.98
IUPAC Name1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(C(O)c2sccc2Br)CCc2ccccc21
InChIInChI=1S/C15H12BrNOS/c16-12-6-8-19-13(12)14(18)15(9-17)7-5-10-3-1-2-4-11(10)15/h1-4,6,8,14,18H,5,7H2
InChIKeyPBEIGFTTWCNLHW-UHFFFAOYSA-N
XLogP3.95
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 115381477
1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79136748
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-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 113298341
1-[(3,5-difluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 106534478
1-[hydroxy-(5-methylfuran-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile
CID 79137373
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-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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile (CID 115381485) is 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile is N#CC1(C(O)c2sccc2Br)CCc2ccccc21.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The InChIKey is PBEIGFTTWCNLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNOS/c16-12-6-8-19-13(12)14(18)15(9-17)7-5-10-3-1-2-4-11(10)15/h1-4,6,8,14,18H,5,7H2.
What are the key properties of 1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile has a molecular weight of 334.24 g/mol, XLogP of 3.95, 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]-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 115381485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).