2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile

C11H11ClN2O2 — CID 43143762

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile
SMILESCNC(C#N)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C11H11ClN2O2/c1-14-9(6-13)7-4-8(12)11-10(5-7)15-2-3-16-11/h4-5,9,14H,2-3H2,1H3
InChIKeySIURGKAPPWDJGN-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.90
Rot. Bonds2

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile (PubChem CID 43143762) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile
PubChem CID43143762
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile
SMILESCNC(C#N)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C11H11ClN2O2/c1-14-9(6-13)7-4-8(12)11-10(5-7)15-2-3-16-11/h4-5,9,14H,2-3H2,1H3
InChIKeySIURGKAPPWDJGN-UHFFFAOYSA-N
XLogP1.90
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62585892
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 61004926
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 61006582
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile
CID 43143730
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyacetonitrile
CID 66071932
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile
CID 60990498
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile
CID 43802766
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol
CID 113291524
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(butan-2-ylamino)acetonitrile
CID 54908138
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
CID 83158621
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol
CID 65418218

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile (CID 43143762) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile is CNC(C#N)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile?
The InChIKey is SIURGKAPPWDJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-14-9(6-13)7-4-8(12)11-10(5-7)15-2-3-16-11/h4-5,9,14H,2-3H2,1H3.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile has a molecular weight of 238.67 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile is sourced from PubChem (CID 43143762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).