2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile

C18H16ClNO3 — CID 82140662

IUPAC2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile
SMILESCOc1ccc(Cl)cc1C(C#N)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16ClNO3/c1-21-16-5-3-14(19)10-15(16)13(11-20)8-12-2-4-17-18(9-12)23-7-6-22-17/h2-5,9-10,13H,6-8H2,1H3
InChIKeyCCNKDBZXZOKDFC-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.97
Rot. Bonds4

About 2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile

2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile (PubChem CID 82140662) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile
PubChem CID82140662
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile
SMILESCOc1ccc(Cl)cc1C(C#N)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16ClNO3/c1-21-16-5-3-14(19)10-15(16)13(11-20)8-12-2-4-17-18(9-12)23-7-6-22-17/h2-5,9-10,13H,6-8H2,1H3
InChIKeyCCNKDBZXZOKDFC-UHFFFAOYSA-N
XLogP3.97
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile
CID 82083990
2-(5-chloro-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanenitrile
CID 82091614
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile
CID 82141867
1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium
CID 7458309
3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140609
2-(5-chloro-2-methoxyphenyl)-5-phenylpentanenitrile
CID 82137909
3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile
CID 82141770
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethoxyphenyl)propan-1-amine
CID 82140667
3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile
CID 82140137
2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile
CID 79095982
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine
CID 78789134
3-(3-ethyl-4-methoxyphenyl)-2-(2-methylphenyl)propanenitrile
CID 82141674

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile (CID 82140662) is 2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile is COc1ccc(Cl)cc1C(C#N)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile?
The InChIKey is CCNKDBZXZOKDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-21-16-5-3-14(19)10-15(16)13(11-20)8-12-2-4-17-18(9-12)23-7-6-22-17/h2-5,9-10,13H,6-8H2,1H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile?
2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile has a molecular weight of 329.78 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile is sourced from PubChem (CID 82140662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).