2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile

C13H11Br2NO — CID 46200909

IUPAC2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile
SMILESN#CC[C@@H]1CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C13H11Br2NO/c14-11-8-2-1-7(3-5-16)10(8)9-4-6-17-13(9)12(11)15/h7H,1-4,6H2/t7-/m0/s1
InChIKeyRXWJGMBISGJJLK-ZETCQYMHSA-N
MW357.05 g/mol
LogP4.09
Rot. Bonds1

About 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile

2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile (PubChem CID 46200909) has the molecular formula C13H11Br2NO and a molecular weight of 357.05 g/mol. Its IUPAC name is 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile.

Molecular Properties

Compound Name2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile
PubChem CID46200909
Molecular FormulaC13H11Br2NO
Molecular Weight357.05 g/mol
Exact Mass354.92
IUPAC Name2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile
SMILESN#CC[C@@H]1CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C13H11Br2NO/c14-11-8-2-1-7(3-5-16)10(8)9-4-6-17-13(9)12(11)15/h7H,1-4,6H2/t7-/m0/s1
InChIKeyRXWJGMBISGJJLK-ZETCQYMHSA-N
XLogP4.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.05
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile?
The IUPAC name of 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile (CID 46200909) is 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile.
What is the SMILES notation for 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile?
The canonical SMILES for 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile is N#CC[C@@H]1CCc2c(Br)c(Br)c3c(c21)CCO3.
What is the InChIKey of 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile?
The InChIKey is RXWJGMBISGJJLK-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H11Br2NO/c14-11-8-2-1-7(3-5-16)10(8)9-4-6-17-13(9)12(11)15/h7H,1-4,6H2/t7-/m0/s1.
What are the key properties of 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile?
2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile has a molecular weight of 357.05 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile is sourced from PubChem (CID 46200909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).