4-(3-methylfuran-2-yl)-3-oxobutanenitrile

C9H9NO2 — CID 11378673

IUPAC4-(3-methylfuran-2-yl)-3-oxobutanenitrile
SMILESCc1ccoc1CC(=O)CC#N
InChIInChI=1S/C9H9NO2/c1-7-3-5-12-9(7)6-8(11)2-4-10/h3,5H,2,6H2,1H3
InChIKeyRBPHEGFXJLBFEJ-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.61
Rot. Bonds3

About 4-(3-methylfuran-2-yl)-3-oxobutanenitrile

4-(3-methylfuran-2-yl)-3-oxobutanenitrile (PubChem CID 11378673) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 4-(3-methylfuran-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(3-methylfuran-2-yl)-3-oxobutanenitrile
PubChem CID11378673
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name4-(3-methylfuran-2-yl)-3-oxobutanenitrile
SMILESCc1ccoc1CC(=O)CC#N
InChIInChI=1S/C9H9NO2/c1-7-3-5-12-9(7)6-8(11)2-4-10/h3,5H,2,6H2,1H3
InChIKeyRBPHEGFXJLBFEJ-UHFFFAOYSA-N
XLogP1.61
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylfuran-2-yl)-3-oxobutanenitrile?
The IUPAC name of 4-(3-methylfuran-2-yl)-3-oxobutanenitrile (CID 11378673) is 4-(3-methylfuran-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for 4-(3-methylfuran-2-yl)-3-oxobutanenitrile?
The canonical SMILES for 4-(3-methylfuran-2-yl)-3-oxobutanenitrile is Cc1ccoc1CC(=O)CC#N.
What is the InChIKey of 4-(3-methylfuran-2-yl)-3-oxobutanenitrile?
The InChIKey is RBPHEGFXJLBFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-7-3-5-12-9(7)6-8(11)2-4-10/h3,5H,2,6H2,1H3.
What are the key properties of 4-(3-methylfuran-2-yl)-3-oxobutanenitrile?
4-(3-methylfuran-2-yl)-3-oxobutanenitrile has a molecular weight of 163.18 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylfuran-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 11378673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).