(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile

C13H13NO2 — CID 115350048

IUPAC(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile
SMILESCOc1cc2c(cc1/C=C/C#N)OC(C)C2
InChIInChI=1S/C13H13NO2/c1-9-6-11-8-12(15-2)10(4-3-5-14)7-13(11)16-9/h3-4,7-9H,6H2,1-2H3/b4-3+
InChIKeyDYTQIFVWOJIYIF-ONEGZZNKSA-N
MW215.25 g/mol
LogP2.56
Rot. Bonds2

About (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile

(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile (PubChem CID 115350048) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile
PubChem CID115350048
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile
SMILESCOc1cc2c(cc1/C=C/C#N)OC(C)C2
InChIInChI=1S/C13H13NO2/c1-9-6-11-8-12(15-2)10(4-3-5-14)7-13(11)16-9/h3-4,7-9H,6H2,1-2H3/b4-3+
InChIKeyDYTQIFVWOJIYIF-ONEGZZNKSA-N
XLogP2.56
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enyl]-2-methylpropan-2-amine
CID 115349777
6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran
CID 115349758
(E)-4-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-propylbut-3-en-2-amine
CID 103092579
(2Z)-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]butan-1-amine
CID 113291906
(2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran
CID 7116379
2-(2-hydroxyethoxy)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetonitrile
CID 103375982
2-(diethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetonitrile
CID 115350025
(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 43034371
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanamine
CID 3951670
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
(E)-N-(3,4-dimethoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999490
1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile
CID 115350166

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile (CID 115350048) is (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile is COc1cc2c(cc1/C=C/C#N)OC(C)C2.
What is the InChIKey of (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile?
The InChIKey is DYTQIFVWOJIYIF-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9-6-11-8-12(15-2)10(4-3-5-14)7-13(11)16-9/h3-4,7-9H,6H2,1-2H3/b4-3+.
What are the key properties of (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile?
(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile has a molecular weight of 215.25 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile is sourced from PubChem (CID 115350048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).