2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile

C12H13ClN2O2 — CID 43143730

IUPAC2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile
SMILESCCCNC(C#N)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H13ClN2O2/c1-2-3-15-10(6-14)8-4-9(13)12-11(5-8)16-7-17-12/h4-5,10,15H,2-3,7H2,1H3
InChIKeyYWMYZRGFBSHNMG-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.63
Rot. Bonds4

About 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile

2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile (PubChem CID 43143730) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile
PubChem CID43143730
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile
SMILESCCCNC(C#N)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H13ClN2O2/c1-2-3-15-10(6-14)8-4-9(13)12-11(5-8)16-7-17-12/h4-5,10,15H,2-3,7H2,1H3
InChIKeyYWMYZRGFBSHNMG-UHFFFAOYSA-N
XLogP2.63
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-azidoethylamino)-2-(7-chloro-1,3-benzodioxol-5-yl)acetonitrile
CID 66189988
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-(3-hydroxypropylamino)acetonitrile
CID 62585892
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide
CID 60796925
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile
CID 60990498
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile
CID 43144025
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile
CID 43143762
2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile
CID 112500802
2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile
CID 66189379
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 81145776

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile?
The IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile (CID 43143730) is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile.
What is the SMILES notation for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile?
The canonical SMILES for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile is CCCNC(C#N)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile?
The InChIKey is YWMYZRGFBSHNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-2-3-15-10(6-14)8-4-9(13)12-11(5-8)16-7-17-12/h4-5,10,15H,2-3,7H2,1H3.
What are the key properties of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile?
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile has a molecular weight of 252.70 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile is sourced from PubChem (CID 43143730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).