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

C13H9Br2NO — CID 46200910

IUPAC(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile
SMILESN#C/C=C1\CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C13H9Br2NO/c14-11-8-2-1-7(3-5-16)10(8)9-4-6-17-13(9)12(11)15/h3H,1-2,4,6H2/b7-3+
InChIKeyLOIDLYZZLVBIFP-XVNBXDOJSA-N
MW355.03 g/mol
LogP4.00
Rot. Bonds

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

(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile (PubChem CID 46200910) has the molecular formula C13H9Br2NO and a molecular weight of 355.03 g/mol. Its IUPAC name is (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile
PubChem CID46200910
Molecular FormulaC13H9Br2NO
Molecular Weight355.03 g/mol
Exact Mass352.91
IUPAC Name(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile
SMILESN#C/C=C1\CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C13H9Br2NO/c14-11-8-2-1-7(3-5-16)10(8)9-4-6-17-13(9)12(11)15/h3H,1-2,4,6H2/b7-3+
InChIKeyLOIDLYZZLVBIFP-XVNBXDOJSA-N
XLogP4.00
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.03
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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)acetonitrile?
The IUPAC name of (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile (CID 46200910) is (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile is N#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)acetonitrile?
The InChIKey is LOIDLYZZLVBIFP-XVNBXDOJSA-N. The full InChI is InChI=1S/C13H9Br2NO/c14-11-8-2-1-7(3-5-16)10(8)9-4-6-17-13(9)12(11)15/h3H,1-2,4,6H2/b7-3+.
What are the key properties of (2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile?
(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile has a molecular weight of 355.03 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 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)acetonitrile is sourced from PubChem (CID 46200910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).