3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile

C13H8BrNO2S — CID 117002046

IUPAC3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile
SMILESN#Cc1sc(-c2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C13H8BrNO2S/c14-9-6-12(18-13(9)7-15)8-1-2-10-11(5-8)17-4-3-16-10/h1-2,5-6H,3-4H2
InChIKeyHSESTDMMSYMTTR-UHFFFAOYSA-N
MW322.18 g/mol
LogP3.82
Rot. Bonds1

About 3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile

3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile (PubChem CID 117002046) has the molecular formula C13H8BrNO2S and a molecular weight of 322.18 g/mol. Its IUPAC name is 3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile
PubChem CID117002046
Molecular FormulaC13H8BrNO2S
Molecular Weight322.18 g/mol
Exact Mass320.95
IUPAC Name3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile
SMILESN#Cc1sc(-c2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C13H8BrNO2S/c14-9-6-12(18-13(9)7-15)8-1-2-10-11(5-8)17-4-3-16-10/h1-2,5-6H,3-4H2
InChIKeyHSESTDMMSYMTTR-UHFFFAOYSA-N
XLogP3.82
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid
CID 68904358
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile
CID 172650817
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-morpholin-4-ylmethanone
CID 18105362
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 91872129
4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715827
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile
CID 162515176
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
CID 3956324
[1-[4-bromo-3-(trifluoromethyl)phenyl]cyclopropyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 166387189
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976994
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanamine
CID 82302700

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile?
The IUPAC name of 3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile (CID 117002046) is 3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile?
The canonical SMILES for 3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile is N#Cc1sc(-c2ccc3c(c2)OCCO3)cc1Br.
What is the InChIKey of 3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile?
The InChIKey is HSESTDMMSYMTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO2S/c14-9-6-12(18-13(9)7-15)8-1-2-10-11(5-8)17-4-3-16-10/h1-2,5-6H,3-4H2.
What are the key properties of 3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile?
3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile has a molecular weight of 322.18 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 117002046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).