2-[(4,5-dimethylfuran-2-yl)methylidene]-3-oxobutanenitrile

C11H11NO2 — CID 3456444

IUPAC2-[(4,5-dimethylfuran-2-yl)methylidene]-3-oxobutanenitrile
SMILESCC(=O)C(C#N)=Cc1cc(C)c(C)o1
InChIInChI=1S/C11H11NO2/c1-7-4-11(14-9(7)3)5-10(6-12)8(2)13/h4-5H,1-3H3
InChIKeyZKVHKJBPZPHKPO-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.39
Rot. Bonds2

About 2-[(4,5-dimethylfuran-2-yl)methylidene]-3-oxobutanenitrile

2-[(4,5-dimethylfuran-2-yl)methylidene]-3-oxobutanenitrile (PubChem CID 3456444) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-[(4,5-dimethylfuran-2-yl)methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name2-[(4,5-dimethylfuran-2-yl)methylidene]-3-oxobutanenitrile
PubChem CID3456444
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-[(4,5-dimethylfuran-2-yl)methylidene]-3-oxobutanenitrile
SMILESCC(=O)C(C#N)=Cc1cc(C)c(C)o1
InChIInChI=1S/C11H11NO2/c1-7-4-11(14-9(7)3)5-10(6-12)8(2)13/h4-5H,1-3H3
InChIKeyZKVHKJBPZPHKPO-UHFFFAOYSA-N
XLogP2.39
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-5-(2-methylprop-1-enyl)furan
CID 101499569
2-cyano-3-(5,6-dimethyl-1-benzofuran-2-yl)-N-methylprop-2-enamide
CID 71977104
4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid
CID 24542248
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
(Z)-2-cyano-3-(5-methylfuran-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916723
propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 679324
methyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 27718233
3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4653091
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 17373303
3-(4,5-dimethylfuran-2-yl)-N-propan-2-ylprop-2-enamide
CID 5207311
3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 3328426
2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide
CID 71997115

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethylfuran-2-yl)methylidene]-3-oxobutanenitrile?
The IUPAC name of 2-[(4,5-dimethylfuran-2-yl)methylidene]-3-oxobutanenitrile (CID 3456444) is 2-[(4,5-dimethylfuran-2-yl)methylidene]-3-oxobutanenitrile.
What is the SMILES notation for 2-[(4,5-dimethylfuran-2-yl)methylidene]-3-oxobutanenitrile?
The canonical SMILES for 2-[(4,5-dimethylfuran-2-yl)methylidene]-3-oxobutanenitrile is CC(=O)C(C#N)=Cc1cc(C)c(C)o1.
What is the InChIKey of 2-[(4,5-dimethylfuran-2-yl)methylidene]-3-oxobutanenitrile?
The InChIKey is ZKVHKJBPZPHKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-7-4-11(14-9(7)3)5-10(6-12)8(2)13/h4-5H,1-3H3.
What are the key properties of 2-[(4,5-dimethylfuran-2-yl)methylidene]-3-oxobutanenitrile?
2-[(4,5-dimethylfuran-2-yl)methylidene]-3-oxobutanenitrile has a molecular weight of 189.21 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethylfuran-2-yl)methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 3456444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).