3-(5-methylfuran-3-yl)-3-oxopropanenitrile

C8H7NO2 — CID 114820944

IUPAC3-(5-methylfuran-3-yl)-3-oxopropanenitrile
SMILESCc1cc(C(=O)CC#N)co1
InChIInChI=1S/C8H7NO2/c1-6-4-7(5-11-6)8(10)2-3-9/h4-5H,2H2,1H3
InChIKeySLDSZEIRICLYLI-UHFFFAOYSA-N
MW149.15 g/mol
LogP1.68
Rot. Bonds2

About 3-(5-methylfuran-3-yl)-3-oxopropanenitrile

3-(5-methylfuran-3-yl)-3-oxopropanenitrile (PubChem CID 114820944) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 3-(5-methylfuran-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-methylfuran-3-yl)-3-oxopropanenitrile
PubChem CID114820944
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name3-(5-methylfuran-3-yl)-3-oxopropanenitrile
SMILESCc1cc(C(=O)CC#N)co1
InChIInChI=1S/C8H7NO2/c1-6-4-7(5-11-6)8(10)2-3-9/h4-5H,2H2,1H3
InChIKeySLDSZEIRICLYLI-UHFFFAOYSA-N
XLogP1.68
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-5-methylfuran-3-carboxamide
CID 114820618
1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one
CID 114821180
1-(5-methylfuran-3-yl)hexan-1-one
CID 114966950
2-(3,5-difluorophenyl)-1-(5-methylfuran-3-yl)ethanone
CID 105412231
N-(2-cyanoethyl)-N-cyclopropyl-5-methylfuran-3-carboxamide
CID 114820604
2-(3,4-dimethylphenyl)-1-(5-methylfuran-3-yl)ethanone
CID 114821172
N-(1-cyanoethyl)-5-methylfuran-3-carboxamide
CID 114820587
1-(5-methylfuran-3-yl)-2-(oxan-4-yl)ethanone
CID 114969173
N-(1-cyanoethyl)-N,5-dimethylfuran-3-carboxamide
CID 114820609
3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 82417604
3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile
CID 130438969
N,N,5-trimethylfuran-3-carboxamide
CID 45123510

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-3-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-methylfuran-3-yl)-3-oxopropanenitrile (CID 114820944) is 3-(5-methylfuran-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-methylfuran-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-methylfuran-3-yl)-3-oxopropanenitrile is Cc1cc(C(=O)CC#N)co1.
What is the InChIKey of 3-(5-methylfuran-3-yl)-3-oxopropanenitrile?
The InChIKey is SLDSZEIRICLYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c1-6-4-7(5-11-6)8(10)2-3-9/h4-5H,2H2,1H3.
What are the key properties of 3-(5-methylfuran-3-yl)-3-oxopropanenitrile?
3-(5-methylfuran-3-yl)-3-oxopropanenitrile has a molecular weight of 149.15 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 114820944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).