2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile

C11H11NO3 — CID 84778202

IUPAC2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile
SMILESCOc1ccc2c(c1CC#N)OCCO2
InChIInChI=1S/C11H11NO3/c1-13-9-2-3-10-11(8(9)4-5-12)15-7-6-14-10/h2-3H,4,6-7H2,1H3
InChIKeyQBFLWXCFUNIDPE-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.53
Rot. Bonds2

About 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile

2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile (PubChem CID 84778202) 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-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile
PubChem CID84778202
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile
SMILESCOc1ccc2c(c1CC#N)OCCO2
InChIInChI=1S/C11H11NO3/c1-13-9-2-3-10-11(8(9)4-5-12)15-7-6-14-10/h2-3H,4,6-7H2,1H3
InChIKeyQBFLWXCFUNIDPE-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-amine
CID 117319889
2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile
CID 117423660
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 84675883
5-methoxy-6-prop-2-enoxy-2,3-dihydro-1,4-benzodioxine
CID 121015180
2-(3-bromo-6-methoxy-2-methylphenyl)acetonitrile
CID 84800303
2-[2-(2,2-dimethylpropanoyl)-3,6-dimethoxyphenyl]acetonitrile
CID 86076724
2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile
CID 141262187
2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile
CID 130889587
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719
6-methoxy-5-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine;2-methylbuta-1,3-diene
CID 86600725
2-(6,7-dimethoxy-2,3-dihydro-1-benzofuran-4-yl)acetonitrile
CID 10680376
2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003505

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile?
The IUPAC name of 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile (CID 84778202) is 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile.
What is the SMILES notation for 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile?
The canonical SMILES for 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile is COc1ccc2c(c1CC#N)OCCO2.
What is the InChIKey of 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile?
The InChIKey is QBFLWXCFUNIDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-13-9-2-3-10-11(8(9)4-5-12)15-7-6-14-10/h2-3H,4,6-7H2,1H3.
What are the key properties of 2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile?
2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile has a molecular weight of 205.21 g/mol, XLogP of 1.53, 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-5-yl)acetonitrile is sourced from PubChem (CID 84778202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).