2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile

C18H22ClNO2 — CID 19922616

IUPAC2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile
SMILESCC1OC2CCCCC2(Cc2ccc(C(C)C#N)cc2Cl)O1
InChIInChI=1S/C18H22ClNO2/c1-12(11-20)14-6-7-15(16(19)9-14)10-18-8-4-3-5-17(18)21-13(2)22-18/h6-7,9,12-13,17H,3-5,8,10H2,1-2H3
InChIKeyQATAQDJMMZSKNG-UHFFFAOYSA-N
MW319.83 g/mol
LogP4.58
Rot. Bonds3

About 2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile

2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile (PubChem CID 19922616) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is 2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile
PubChem CID19922616
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Name2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile
SMILESCC1OC2CCCCC2(Cc2ccc(C(C)C#N)cc2Cl)O1
InChIInChI=1S/C18H22ClNO2/c1-12(11-20)14-6-7-15(16(19)9-14)10-18-8-4-3-5-17(18)21-13(2)22-18/h6-7,9,12-13,17H,3-5,8,10H2,1-2H3
InChIKeyQATAQDJMMZSKNG-UHFFFAOYSA-N
XLogP4.58
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile?
The IUPAC name of 2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile (CID 19922616) is 2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile.
What is the SMILES notation for 2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile?
The canonical SMILES for 2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile is CC1OC2CCCCC2(Cc2ccc(C(C)C#N)cc2Cl)O1.
What is the InChIKey of 2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile?
The InChIKey is QATAQDJMMZSKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-12(11-20)14-6-7-15(16(19)9-14)10-18-8-4-3-5-17(18)21-13(2)22-18/h6-7,9,12-13,17H,3-5,8,10H2,1-2H3.
What are the key properties of 2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile?
2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile has a molecular weight of 319.83 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile is sourced from PubChem (CID 19922616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).