[(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium

C13H14Br2NO+ — CID 59371871

IUPAC[(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium
SMILES[NH3+]C/C=C1\CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C13H13Br2NO/c14-11-8-2-1-7(3-5-16)10(8)9-4-6-17-13(9)12(11)15/h3H,1-2,4-6,16H2/p+1/b7-3+
InChIKeyBJUUAZVLDMDRTA-XVNBXDOJSA-O
MW360.07 g/mol
LogP2.72
Rot. Bonds1

About [(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium

[(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium (PubChem CID 59371871) has the molecular formula C13H14Br2NO+ and a molecular weight of 360.07 g/mol. Its IUPAC name is [(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium.

Molecular Properties

Compound Name[(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium
PubChem CID59371871
Molecular FormulaC13H14Br2NO+
Molecular Weight360.07 g/mol
Exact Mass357.94
IUPAC Name[(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium
SMILES[NH3+]C/C=C1\CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C13H13Br2NO/c14-11-8-2-1-7(3-5-16)10(8)9-4-6-17-13(9)12(11)15/h3H,1-2,4-6,16H2/p+1/b7-3+
InChIKeyBJUUAZVLDMDRTA-XVNBXDOJSA-O
XLogP2.72
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.07
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium?
The IUPAC name of [(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium (CID 59371871) is [(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium.
What is the SMILES notation for [(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium?
The canonical SMILES for [(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium is [NH3+]C/C=C1\CCc2c(Br)c(Br)c3c(c21)CCO3.
What is the InChIKey of [(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium?
The InChIKey is BJUUAZVLDMDRTA-XVNBXDOJSA-O. The full InChI is InChI=1S/C13H13Br2NO/c14-11-8-2-1-7(3-5-16)10(8)9-4-6-17-13(9)12(11)15/h3H,1-2,4-6,16H2/p+1/b7-3+.
What are the key properties of [(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium?
[(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium has a molecular weight of 360.07 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium is sourced from PubChem (CID 59371871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).