3-(5-methylfuran-2-yl)benzonitrile

C12H9NO — CID 4058362

IUPAC3-(5-methylfuran-2-yl)benzonitrile
SMILESCc1ccc(-c2cccc(C#N)c2)o1
InChIInChI=1S/C12H9NO/c1-9-5-6-12(14-9)11-4-2-3-10(7-11)8-13/h2-7H,1H3
InChIKeyMBASCGOHLGYOFI-UHFFFAOYSA-N
MW183.21 g/mol
LogP3.13
Rot. Bonds1

About 3-(5-methylfuran-2-yl)benzonitrile

3-(5-methylfuran-2-yl)benzonitrile (PubChem CID 4058362) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)benzonitrile
PubChem CID4058362
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name3-(5-methylfuran-2-yl)benzonitrile
SMILESCc1ccc(-c2cccc(C#N)c2)o1
InChIInChI=1S/C12H9NO/c1-9-5-6-12(14-9)11-4-2-3-10(7-11)8-13/h2-7H,1H3
InChIKeyMBASCGOHLGYOFI-UHFFFAOYSA-N
XLogP3.13
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[5-(5-methylfuran-2-yl)furan-2-yl]benzonitrile
CID 71056646
3-(1-benzofuran-2-yl)benzonitrile
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3-(furan-2-yl)benzonitrile
CID 4163731
ethane;3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 144584571
3-[5-[(cyclopropylamino)methyl]furan-2-yl]benzonitrile
CID 106886767
[3-(5-methylfuran-2-yl)phenyl]boronic acid
CID 90487961
3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
CID 62982958
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-(3-methyl-4-propan-2-ylphenyl)benzonitrile
CID 156559237
3-(3,5-difluoro-4-methylphenyl)benzonitrile
CID 158541554
3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218797
3-[3-(5-methylfuran-2-yl)phenyl]propan-1-ol
CID 170887659

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)benzonitrile?
The IUPAC name of 3-(5-methylfuran-2-yl)benzonitrile (CID 4058362) is 3-(5-methylfuran-2-yl)benzonitrile.
What is the SMILES notation for 3-(5-methylfuran-2-yl)benzonitrile?
The canonical SMILES for 3-(5-methylfuran-2-yl)benzonitrile is Cc1ccc(-c2cccc(C#N)c2)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)benzonitrile?
The InChIKey is MBASCGOHLGYOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO/c1-9-5-6-12(14-9)11-4-2-3-10(7-11)8-13/h2-7H,1H3.
What are the key properties of 3-(5-methylfuran-2-yl)benzonitrile?
3-(5-methylfuran-2-yl)benzonitrile has a molecular weight of 183.21 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)benzonitrile is sourced from PubChem (CID 4058362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).