5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile

C12H8BrNO2 — CID 168528041

IUPAC5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile
SMILESCOc1cc(-c2ccco2)c(C#N)cc1Br
InChIInChI=1S/C12H8BrNO2/c1-15-12-6-9(11-3-2-4-16-11)8(7-14)5-10(12)13/h2-6H,1H3
InChIKeyJIIIZNOWLGKYCA-UHFFFAOYSA-N
MW278.11 g/mol
LogP3.59
Rot. Bonds2

About 5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile

5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile (PubChem CID 168528041) has the molecular formula C12H8BrNO2 and a molecular weight of 278.11 g/mol. Its IUPAC name is 5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile
PubChem CID168528041
Molecular FormulaC12H8BrNO2
Molecular Weight278.11 g/mol
Exact Mass276.97
IUPAC Name5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile
SMILESCOc1cc(-c2ccco2)c(C#N)cc1Br
InChIInChI=1S/C12H8BrNO2/c1-15-12-6-9(11-3-2-4-16-11)8(7-14)5-10(12)13/h2-6H,1H3
InChIKeyJIIIZNOWLGKYCA-UHFFFAOYSA-N
XLogP3.59
TPSA46.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile?
The IUPAC name of 5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile (CID 168528041) is 5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile?
The canonical SMILES for 5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile is COc1cc(-c2ccco2)c(C#N)cc1Br.
What is the InChIKey of 5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile?
The InChIKey is JIIIZNOWLGKYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO2/c1-15-12-6-9(11-3-2-4-16-11)8(7-14)5-10(12)13/h2-6H,1H3.
What are the key properties of 5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile?
5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile has a molecular weight of 278.11 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(furan-2-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 168528041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).