2-(2-bromofuran-3-carbonyl)butanenitrile

C9H8BrNO2 — CID 106854501

IUPAC2-(2-bromofuran-3-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccoc1Br
InChIInChI=1S/C9H8BrNO2/c1-2-6(5-11)8(12)7-3-4-13-9(7)10/h3-4,6H,2H2,1H3
InChIKeyQJJFUDXZQISQKJ-UHFFFAOYSA-N
MW242.07 g/mol
LogP2.77
Rot. Bonds3

About 2-(2-bromofuran-3-carbonyl)butanenitrile

2-(2-bromofuran-3-carbonyl)butanenitrile (PubChem CID 106854501) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 2-(2-bromofuran-3-carbonyl)butanenitrile.

Molecular Properties

Compound Name2-(2-bromofuran-3-carbonyl)butanenitrile
PubChem CID106854501
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name2-(2-bromofuran-3-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccoc1Br
InChIInChI=1S/C9H8BrNO2/c1-2-6(5-11)8(12)7-3-4-13-9(7)10/h3-4,6H,2H2,1H3
InChIKeyQJJFUDXZQISQKJ-UHFFFAOYSA-N
XLogP2.77
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromofuran-3-carbonyl)butanenitrile?
The IUPAC name of 2-(2-bromofuran-3-carbonyl)butanenitrile (CID 106854501) is 2-(2-bromofuran-3-carbonyl)butanenitrile.
What is the SMILES notation for 2-(2-bromofuran-3-carbonyl)butanenitrile?
The canonical SMILES for 2-(2-bromofuran-3-carbonyl)butanenitrile is CCC(C#N)C(=O)c1ccoc1Br.
What is the InChIKey of 2-(2-bromofuran-3-carbonyl)butanenitrile?
The InChIKey is QJJFUDXZQISQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c1-2-6(5-11)8(12)7-3-4-13-9(7)10/h3-4,6H,2H2,1H3.
What are the key properties of 2-(2-bromofuran-3-carbonyl)butanenitrile?
2-(2-bromofuran-3-carbonyl)butanenitrile has a molecular weight of 242.07 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromofuran-3-carbonyl)butanenitrile is sourced from PubChem (CID 106854501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).