3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile

C12H9NO2 — CID 21445141

IUPAC3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile
SMILESCc1c(C(=O)CC#N)oc2ccccc12
InChIInChI=1S/C12H9NO2/c1-8-9-4-2-3-5-11(9)15-12(8)10(14)6-7-13/h2-5H,6H2,1H3
InChIKeyQXFTUONBSLPBFE-UHFFFAOYSA-N
MW199.21 g/mol
LogP2.84
Rot. Bonds2

About 3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile

3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile (PubChem CID 21445141) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile
PubChem CID21445141
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile
SMILESCc1c(C(=O)CC#N)oc2ccccc12
InChIInChI=1S/C12H9NO2/c1-8-9-4-2-3-5-11(9)15-12(8)10(14)6-7-13/h2-5H,6H2,1H3
InChIKeyQXFTUONBSLPBFE-UHFFFAOYSA-N
XLogP2.84
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile (CID 21445141) is 3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile is Cc1c(C(=O)CC#N)oc2ccccc12.
What is the InChIKey of 3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile?
The InChIKey is QXFTUONBSLPBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c1-8-9-4-2-3-5-11(9)15-12(8)10(14)6-7-13/h2-5H,6H2,1H3.
What are the key properties of 3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile?
3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile has a molecular weight of 199.21 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 21445141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).