2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile

C11H11NO3 — CID 18177409

IUPAC2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile
SMILESCOc1ccc2c(c1)OC(CC#N)CO2
InChIInChI=1S/C11H11NO3/c1-13-8-2-3-10-11(6-8)15-9(4-5-12)7-14-10/h2-3,6,9H,4,7H2,1H3
InChIKeyYEKPYTLNPBHEQM-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.75
Rot. Bonds2

About 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile

2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile (PubChem CID 18177409) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile
PubChem CID18177409
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile
SMILESCOc1ccc2c(c1)OC(CC#N)CO2
InChIInChI=1S/C11H11NO3/c1-13-8-2-3-10-11(6-8)15-9(4-5-12)7-14-10/h2-3,6,9H,4,7H2,1H3
InChIKeyYEKPYTLNPBHEQM-UHFFFAOYSA-N
XLogP1.75
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 10658909
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]hydroxylamine
CID 88501320
2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile
CID 84620166
N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 10731859
[(3R)-6-[(4-methoxyphenyl)methoxy]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 139348032
N-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine
CID 10062845
(3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine
CID 90273088
2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 51674838
5-methoxy-3-methyl-2,3-dihydro-1-benzofuran
CID 102492939
6-methoxy-2,3-dihydro-1-benzofuran-3-ol
CID 63096800
(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methanol
CID 23244646
[(3R)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]methanol
CID 67361681

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile?
The IUPAC name of 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile (CID 18177409) is 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile.
What is the SMILES notation for 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile?
The canonical SMILES for 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile is COc1ccc2c(c1)OC(CC#N)CO2.
What is the InChIKey of 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile?
The InChIKey is YEKPYTLNPBHEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-13-8-2-3-10-11(6-8)15-9(4-5-12)7-14-10/h2-3,6,9H,4,7H2,1H3.
What are the key properties of 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile?
2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile has a molecular weight of 205.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile is sourced from PubChem (CID 18177409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).