3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile

C11H5BrN2O3 — CID 168528533

IUPAC3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc(Br)c1-c1ccco1
InChIInChI=1S/C11H5BrN2O3/c12-9-5-8(14(15)16)4-7(6-13)11(9)10-2-1-3-17-10/h1-5H
InChIKeyNWIOLHXQMDMLID-UHFFFAOYSA-N
MW293.08 g/mol
LogP3.49
Rot. Bonds2

About 3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile

3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile (PubChem CID 168528533) has the molecular formula C11H5BrN2O3 and a molecular weight of 293.08 g/mol. Its IUPAC name is 3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile
PubChem CID168528533
Molecular FormulaC11H5BrN2O3
Molecular Weight293.08 g/mol
Exact Mass291.95
IUPAC Name3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc(Br)c1-c1ccco1
InChIInChI=1S/C11H5BrN2O3/c12-9-5-8(14(15)16)4-7(6-13)11(9)10-2-1-3-17-10/h1-5H
InChIKeyNWIOLHXQMDMLID-UHFFFAOYSA-N
XLogP3.49
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.08
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile?
The IUPAC name of 3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile (CID 168528533) is 3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile?
The canonical SMILES for 3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])cc(Br)c1-c1ccco1.
What is the InChIKey of 3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile?
The InChIKey is NWIOLHXQMDMLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrN2O3/c12-9-5-8(14(15)16)4-7(6-13)11(9)10-2-1-3-17-10/h1-5H.
What are the key properties of 3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile?
3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile has a molecular weight of 293.08 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 168528533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).