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

C13H11Br2NO2 — CID 46200907

IUPAC(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetamide
SMILESNC(=O)/C=C1\CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C13H11Br2NO2/c14-11-7-2-1-6(5-9(16)17)10(7)8-3-4-18-13(8)12(11)15/h5H,1-4H2,(H2,16,17)/b6-5+
InChIKeyIKIVPISPJHJGNY-AATRIKPKSA-N
MW373.04 g/mol
LogP2.96
Rot. Bonds1

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

(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetamide (PubChem CID 46200907) has the molecular formula C13H11Br2NO2 and a molecular weight of 373.04 g/mol. Its IUPAC name is (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetamide.

Molecular Properties

Compound Name(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetamide
PubChem CID46200907
Molecular FormulaC13H11Br2NO2
Molecular Weight373.04 g/mol
Exact Mass370.92
IUPAC Name(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetamide
SMILESNC(=O)/C=C1\CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C13H11Br2NO2/c14-11-7-2-1-6(5-9(16)17)10(7)8-3-4-18-13(8)12(11)15/h5H,1-4H2,(H2,16,17)/b6-5+
InChIKeyIKIVPISPJHJGNY-AATRIKPKSA-N
XLogP2.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.04
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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)acetamide?
The IUPAC name of (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetamide (CID 46200907) is (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetamide.
What is the SMILES notation for (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetamide?
The canonical SMILES for (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetamide is NC(=O)/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)acetamide?
The InChIKey is IKIVPISPJHJGNY-AATRIKPKSA-N. The full InChI is InChI=1S/C13H11Br2NO2/c14-11-7-2-1-6(5-9(16)17)10(7)8-3-4-18-13(8)12(11)15/h5H,1-4H2,(H2,16,17)/b6-5+.
What are the key properties of (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetamide?
(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetamide has a molecular weight of 373.04 g/mol, XLogP of 2.96, 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)acetamide is sourced from PubChem (CID 46200907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).