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

C12H11NO — CID 116987391

IUPAC3-(2-methyl-1-benzofuran-3-yl)propanenitrile
SMILESCc1oc2ccccc2c1CCC#N
InChIInChI=1S/C12H11NO/c1-9-10(6-4-8-13)11-5-2-3-7-12(11)14-9/h2-3,5,7H,4,6H2,1H3
InChIKeyLFMGAMXIYHFHNQ-UHFFFAOYSA-N
MW185.23 g/mol
LogP3.20
Rot. Bonds2

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

3-(2-methyl-1-benzofuran-3-yl)propanenitrile (PubChem CID 116987391) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 3-(2-methyl-1-benzofuran-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-methyl-1-benzofuran-3-yl)propanenitrile
PubChem CID116987391
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name3-(2-methyl-1-benzofuran-3-yl)propanenitrile
SMILESCc1oc2ccccc2c1CCC#N
InChIInChI=1S/C12H11NO/c1-9-10(6-4-8-13)11-5-2-3-7-12(11)14-9/h2-3,5,7H,4,6H2,1H3
InChIKeyLFMGAMXIYHFHNQ-UHFFFAOYSA-N
XLogP3.20
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(2,2,2-trifluoroethyl)-1-benzofuran
CID 175141067
2-(2-methyl-1-benzofuran-3-yl)acetyl chloride
CID 142975043
3-anthracen-9-ylpropanenitrile
CID 14069397
N-[2-(2-methyl-1-benzofuran-3-yl)ethoxy]-1,1-diphenylmethanimine
CID 140975746
2,3-dimethyl-1-benzofuran;ethane
CID 142047308
2,2-dimethyl-3-(2-methyl-1-benzofuran-3-yl)propanoic acid
CID 116987382
N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115774534
[4-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]phenyl]methanol
CID 107230098
2-ethyl-2-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine
CID 104688313
N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-(4-methyl-3-pyridinyl)methanamine
CID 114955011
dibenzofuran;hydrate
CID 70610865
(2R)-2-amino-2-(2-methyl-1-benzofuran-3-yl)ethanol
CID 130731754

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1-benzofuran-3-yl)propanenitrile?
The IUPAC name of 3-(2-methyl-1-benzofuran-3-yl)propanenitrile (CID 116987391) is 3-(2-methyl-1-benzofuran-3-yl)propanenitrile.
What is the SMILES notation for 3-(2-methyl-1-benzofuran-3-yl)propanenitrile?
The canonical SMILES for 3-(2-methyl-1-benzofuran-3-yl)propanenitrile is Cc1oc2ccccc2c1CCC#N.
What is the InChIKey of 3-(2-methyl-1-benzofuran-3-yl)propanenitrile?
The InChIKey is LFMGAMXIYHFHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-9-10(6-4-8-13)11-5-2-3-7-12(11)14-9/h2-3,5,7H,4,6H2,1H3.
What are the key properties of 3-(2-methyl-1-benzofuran-3-yl)propanenitrile?
3-(2-methyl-1-benzofuran-3-yl)propanenitrile has a molecular weight of 185.23 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1-benzofuran-3-yl)propanenitrile is sourced from PubChem (CID 116987391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).