3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile

C8H6BrNO2 — CID 43157289

IUPAC3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)c1ccc(Br)o1
InChIInChI=1S/C8H6BrNO2/c1-5(4-10)8(11)6-2-3-7(9)12-6/h2-3,5H,1H3
InChIKeyOETIANAWVCXOSW-UHFFFAOYSA-N
MW228.04 g/mol
LogP2.38
Rot. Bonds2

About 3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile

3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile (PubChem CID 43157289) has the molecular formula C8H6BrNO2 and a molecular weight of 228.04 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile
PubChem CID43157289
Molecular FormulaC8H6BrNO2
Molecular Weight228.04 g/mol
Exact Mass226.96
IUPAC Name3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)c1ccc(Br)o1
InChIInChI=1S/C8H6BrNO2/c1-5(4-10)8(11)6-2-3-7(9)12-6/h2-3,5H,1H3
InChIKeyOETIANAWVCXOSW-UHFFFAOYSA-N
XLogP2.38
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.04
LogP ≤ 52.38
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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Related Compounds

5-bromo-N-(1-cyanoethyl)furan-2-carboxamide
CID 61119457
3-(5-bromofuran-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334246
3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891
3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334536
1-(5-bromofuran-2-yl)-4-methoxy-2-methylbutan-1-one
CID 115807303
1-(5-bromofuran-2-yl)propan-1-one
CID 14547080
1-(5-bromofuran-2-yl)pent-3-yn-1-one
CID 114964890
5-bromofuran-2-carboxylate
CID 4069229
5-bromo-N-(3-methyl-2-oxobutyl)furan-2-carboxamide
CID 64997202
5-bromofuran-2-carboxamide;hydrochloride
CID 175240071
2-amino-1-(5-bromofuran-2-yl)ethanone;hydrochloride
CID 67834737
5-bromo-N-(3-cyanopentan-3-yl)furan-2-carboxamide
CID 55139521

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile (CID 43157289) is 3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile is CC(C#N)C(=O)c1ccc(Br)o1.
What is the InChIKey of 3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile?
The InChIKey is OETIANAWVCXOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2/c1-5(4-10)8(11)6-2-3-7(9)12-6/h2-3,5H,1H3.
What are the key properties of 3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile?
3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile has a molecular weight of 228.04 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 43157289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).