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

C13H13Br2NO — CID 59371872

IUPAC(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine
SMILESNC/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/b7-3+
InChIKeyBJUUAZVLDMDRTA-XVNBXDOJSA-N
MW359.06 g/mol
LogP3.43
Rot. Bonds1

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

(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine (PubChem CID 59371872) has the molecular formula C13H13Br2NO and a molecular weight of 359.06 g/mol. Its IUPAC name is (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine.

Molecular Properties

Compound Name(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine
PubChem CID59371872
Molecular FormulaC13H13Br2NO
Molecular Weight359.06 g/mol
Exact Mass356.94
IUPAC Name(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine
SMILESNC/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/b7-3+
InChIKeyBJUUAZVLDMDRTA-XVNBXDOJSA-N
XLogP3.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.06
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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)ethanamine?
The IUPAC name of (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine (CID 59371872) is (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine.
What is the SMILES notation for (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine?
The canonical SMILES for (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine is NC/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)ethanamine?
The InChIKey is BJUUAZVLDMDRTA-XVNBXDOJSA-N. 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/b7-3+.
What are the key properties of (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine?
(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine has a molecular weight of 359.06 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 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)ethanamine is sourced from PubChem (CID 59371872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).