6-methoxy-2-methyl-3-(2-oxopropyl)-1-benzofuran-5-carbonitrile

C14H13NO3 — CID 15921123

IUPAC6-methoxy-2-methyl-3-(2-oxopropyl)-1-benzofuran-5-carbonitrile
SMILESCOc1cc2oc(C)c(CC(C)=O)c2cc1C#N
InChIInChI=1S/C14H13NO3/c1-8(16)4-11-9(2)18-14-6-13(17-3)10(7-15)5-12(11)14/h5-6H,4H2,1-3H3
InChIKeyZOIVUMPCSADYOL-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.75
Rot. Bonds3

About 6-methoxy-2-methyl-3-(2-oxopropyl)-1-benzofuran-5-carbonitrile

6-methoxy-2-methyl-3-(2-oxopropyl)-1-benzofuran-5-carbonitrile (PubChem CID 15921123) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 6-methoxy-2-methyl-3-(2-oxopropyl)-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name6-methoxy-2-methyl-3-(2-oxopropyl)-1-benzofuran-5-carbonitrile
PubChem CID15921123
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name6-methoxy-2-methyl-3-(2-oxopropyl)-1-benzofuran-5-carbonitrile
SMILESCOc1cc2oc(C)c(CC(C)=O)c2cc1C#N
InChIInChI=1S/C14H13NO3/c1-8(16)4-11-9(2)18-14-6-13(17-3)10(7-15)5-12(11)14/h5-6H,4H2,1-3H3
InChIKeyZOIVUMPCSADYOL-UHFFFAOYSA-N
XLogP2.75
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-3-(2-oxopropyl)-1-benzofuran-5-carbonitrile?
The IUPAC name of 6-methoxy-2-methyl-3-(2-oxopropyl)-1-benzofuran-5-carbonitrile (CID 15921123) is 6-methoxy-2-methyl-3-(2-oxopropyl)-1-benzofuran-5-carbonitrile.
What is the SMILES notation for 6-methoxy-2-methyl-3-(2-oxopropyl)-1-benzofuran-5-carbonitrile?
The canonical SMILES for 6-methoxy-2-methyl-3-(2-oxopropyl)-1-benzofuran-5-carbonitrile is COc1cc2oc(C)c(CC(C)=O)c2cc1C#N.
What is the InChIKey of 6-methoxy-2-methyl-3-(2-oxopropyl)-1-benzofuran-5-carbonitrile?
The InChIKey is ZOIVUMPCSADYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-8(16)4-11-9(2)18-14-6-13(17-3)10(7-15)5-12(11)14/h5-6H,4H2,1-3H3.
What are the key properties of 6-methoxy-2-methyl-3-(2-oxopropyl)-1-benzofuran-5-carbonitrile?
6-methoxy-2-methyl-3-(2-oxopropyl)-1-benzofuran-5-carbonitrile has a molecular weight of 243.26 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-3-(2-oxopropyl)-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 15921123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).