(3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile

C15H10BrN3O3 — CID 135035158

IUPAC(3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile
SMILESC=CC1CC(C#N)(C#N)[C@H]2c3cccc(Br)c3O[C@@]12[N+](=O)[O-]
InChIInChI=1S/C15H10BrN3O3/c1-2-9-6-14(7-17,8-18)13-10-4-3-5-11(16)12(10)22-15(9,13)19(20)21/h2-5,9,13H,1,6H2/t9?,13-,15+/m1/s1
InChIKeyIDLVNHAWDCTHOA-RJGUCTMASA-N
MW360.17 g/mol
LogP3.14
Rot. Bonds2

About (3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile

(3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile (PubChem CID 135035158) has the molecular formula C15H10BrN3O3 and a molecular weight of 360.17 g/mol. Its IUPAC name is (3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile.

Molecular Properties

Compound Name(3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile
PubChem CID135035158
Molecular FormulaC15H10BrN3O3
Molecular Weight360.17 g/mol
Exact Mass358.99
IUPAC Name(3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile
SMILESC=CC1CC(C#N)(C#N)[C@H]2c3cccc(Br)c3O[C@@]12[N+](=O)[O-]
InChIInChI=1S/C15H10BrN3O3/c1-2-9-6-14(7-17,8-18)13-10-4-3-5-11(16)12(10)22-15(9,13)19(20)21/h2-5,9,13H,1,6H2/t9?,13-,15+/m1/s1
InChIKeyIDLVNHAWDCTHOA-RJGUCTMASA-N
XLogP3.14
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile?
The IUPAC name of (3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile (CID 135035158) is (3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile.
What is the SMILES notation for (3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile?
The canonical SMILES for (3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile is C=CC1CC(C#N)(C#N)[C@H]2c3cccc(Br)c3O[C@@]12[N+](=O)[O-].
What is the InChIKey of (3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile?
The InChIKey is IDLVNHAWDCTHOA-RJGUCTMASA-N. The full InChI is InChI=1S/C15H10BrN3O3/c1-2-9-6-14(7-17,8-18)13-10-4-3-5-11(16)12(10)22-15(9,13)19(20)21/h2-5,9,13H,1,6H2/t9?,13-,15+/m1/s1.
What are the key properties of (3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile?
(3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile has a molecular weight of 360.17 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile is sourced from PubChem (CID 135035158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).