3,3-dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile

C12H12Cl3NO2 — CID 119082199

IUPAC3,3-dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile
SMILESCOC(OC)C(C#N)Cc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl3NO2/c1-17-12(18-2)8(6-16)3-7-4-9(13)11(15)10(14)5-7/h4-5,8,12H,3H2,1-2H3
InChIKeyGYGODJQDSRUGAQ-UHFFFAOYSA-N
MW308.59 g/mol
LogP3.95
Rot. Bonds5

About 3,3-dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile

3,3-dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile (PubChem CID 119082199) has the molecular formula C12H12Cl3NO2 and a molecular weight of 308.59 g/mol. Its IUPAC name is 3,3-dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3-dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile
PubChem CID119082199
Molecular FormulaC12H12Cl3NO2
Molecular Weight308.59 g/mol
Exact Mass306.99
IUPAC Name3,3-dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile
SMILESCOC(OC)C(C#N)Cc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl3NO2/c1-17-12(18-2)8(6-16)3-7-4-9(13)11(15)10(14)5-7/h4-5,8,12H,3H2,1-2H3
InChIKeyGYGODJQDSRUGAQ-UHFFFAOYSA-N
XLogP3.95
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.59
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile?
The IUPAC name of 3,3-dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile (CID 119082199) is 3,3-dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile.
What is the SMILES notation for 3,3-dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile?
The canonical SMILES for 3,3-dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile is COC(OC)C(C#N)Cc1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 3,3-dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile?
The InChIKey is GYGODJQDSRUGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO2/c1-17-12(18-2)8(6-16)3-7-4-9(13)11(15)10(14)5-7/h4-5,8,12H,3H2,1-2H3.
What are the key properties of 3,3-dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile?
3,3-dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile has a molecular weight of 308.59 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-2-[(3,4,5-trichlorophenyl)methyl]propanenitrile is sourced from PubChem (CID 119082199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).