3,5-dichloro-4-(2-methoxyethoxy)benzonitrile

C10H9Cl2NO2 — CID 164888287

IUPAC3,5-dichloro-4-(2-methoxyethoxy)benzonitrile
SMILESCOCCOc1c(Cl)cc(C#N)cc1Cl
InChIInChI=1S/C10H9Cl2NO2/c1-14-2-3-15-10-8(11)4-7(6-13)5-9(10)12/h4-5H,2-3H2,1H3
InChIKeySRMXNSUHXBXJPC-UHFFFAOYSA-N
MW246.09 g/mol
LogP2.89
Rot. Bonds4

About 3,5-dichloro-4-(2-methoxyethoxy)benzonitrile

3,5-dichloro-4-(2-methoxyethoxy)benzonitrile (PubChem CID 164888287) has the molecular formula C10H9Cl2NO2 and a molecular weight of 246.09 g/mol. Its IUPAC name is 3,5-dichloro-4-(2-methoxyethoxy)benzonitrile.

Molecular Properties

Compound Name3,5-dichloro-4-(2-methoxyethoxy)benzonitrile
PubChem CID164888287
Molecular FormulaC10H9Cl2NO2
Molecular Weight246.09 g/mol
Exact Mass245.00
IUPAC Name3,5-dichloro-4-(2-methoxyethoxy)benzonitrile
SMILESCOCCOc1c(Cl)cc(C#N)cc1Cl
InChIInChI=1S/C10H9Cl2NO2/c1-14-2-3-15-10-8(11)4-7(6-13)5-9(10)12/h4-5H,2-3H2,1H3
InChIKeySRMXNSUHXBXJPC-UHFFFAOYSA-N
XLogP2.89
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(2-methoxyethoxy)benzonitrile?
The IUPAC name of 3,5-dichloro-4-(2-methoxyethoxy)benzonitrile (CID 164888287) is 3,5-dichloro-4-(2-methoxyethoxy)benzonitrile.
What is the SMILES notation for 3,5-dichloro-4-(2-methoxyethoxy)benzonitrile?
The canonical SMILES for 3,5-dichloro-4-(2-methoxyethoxy)benzonitrile is COCCOc1c(Cl)cc(C#N)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(2-methoxyethoxy)benzonitrile?
The InChIKey is SRMXNSUHXBXJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO2/c1-14-2-3-15-10-8(11)4-7(6-13)5-9(10)12/h4-5H,2-3H2,1H3.
What are the key properties of 3,5-dichloro-4-(2-methoxyethoxy)benzonitrile?
3,5-dichloro-4-(2-methoxyethoxy)benzonitrile has a molecular weight of 246.09 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(2-methoxyethoxy)benzonitrile is sourced from PubChem (CID 164888287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).