3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanenitrile

C12H13NO — CID 84770407

IUPAC3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanenitrile
SMILESCC1Cc2cc(CCC#N)ccc2O1
InChIInChI=1S/C12H13NO/c1-9-7-11-8-10(3-2-6-13)4-5-12(11)14-9/h4-5,8-9H,2-3,7H2,1H3
InChIKeyGYDBZFGGAVXABF-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.47
Rot. Bonds2

About 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanenitrile

3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanenitrile (PubChem CID 84770407) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanenitrile
PubChem CID84770407
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanenitrile
SMILESCC1Cc2cc(CCC#N)ccc2O1
InChIInChI=1S/C12H13NO/c1-9-7-11-8-10(3-2-6-13)4-5-12(11)14-9/h4-5,8-9H,2-3,7H2,1H3
InChIKeyGYDBZFGGAVXABF-UHFFFAOYSA-N
XLogP2.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclopropan-1-amine
CID 105471600
5-benzyl-2-methyl-2,3-dihydro-1-benzofuran
CID 173314899
N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82600111
N-ethyl-4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-amine
CID 65303126
2-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-2-ol
CID 117203213
N-[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)pentyl]cyclopropanamine
CID 65305644
3-(2-sulfanyl-1,3-benzodioxol-5-yl)propanenitrile
CID 141486746
2,5-dimethyl-2,3-dihydro-1-benzofuran;ethane;propane
CID 145338242
2-methyl-N-[2-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]propan-1-amine
CID 65303572
(2R)-2-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propane-1,2-diamine
CID 104868177
(2S)-5-bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 93279299
5-bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 13301601

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanenitrile?
The IUPAC name of 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanenitrile (CID 84770407) is 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanenitrile.
What is the SMILES notation for 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanenitrile?
The canonical SMILES for 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanenitrile is CC1Cc2cc(CCC#N)ccc2O1.
What is the InChIKey of 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanenitrile?
The InChIKey is GYDBZFGGAVXABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9-7-11-8-10(3-2-6-13)4-5-12(11)14-9/h4-5,8-9H,2-3,7H2,1H3.
What are the key properties of 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanenitrile?
3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanenitrile has a molecular weight of 187.24 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanenitrile is sourced from PubChem (CID 84770407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).