4,5-dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile

C14H14Cl2N2O4 — CID 139694402

IUPAC4,5-dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile
SMILESCOCCOc1c(Cl)c(Cl)c(OCCOC)c(C#N)c1C#N
InChIInChI=1S/C14H14Cl2N2O4/c1-19-3-5-21-13-9(7-17)10(8-18)14(12(16)11(13)15)22-6-4-20-2/h3-6H2,1-2H3
InChIKeyJBMDECLSWOOTGX-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.79
Rot. Bonds8

About 4,5-dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile

4,5-dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile (PubChem CID 139694402) has the molecular formula C14H14Cl2N2O4 and a molecular weight of 345.18 g/mol. Its IUPAC name is 4,5-dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile
PubChem CID139694402
Molecular FormulaC14H14Cl2N2O4
Molecular Weight345.18 g/mol
Exact Mass344.03
IUPAC Name4,5-dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile
SMILESCOCCOc1c(Cl)c(Cl)c(OCCOC)c(C#N)c1C#N
InChIInChI=1S/C14H14Cl2N2O4/c1-19-3-5-21-13-9(7-17)10(8-18)14(12(16)11(13)15)22-6-4-20-2/h3-6H2,1-2H3
InChIKeyJBMDECLSWOOTGX-UHFFFAOYSA-N
XLogP2.79
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4,5-dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile (CID 139694402) is 4,5-dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile is COCCOc1c(Cl)c(Cl)c(OCCOC)c(C#N)c1C#N.
What is the InChIKey of 4,5-dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile?
The InChIKey is JBMDECLSWOOTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O4/c1-19-3-5-21-13-9(7-17)10(8-18)14(12(16)11(13)15)22-6-4-20-2/h3-6H2,1-2H3.
What are the key properties of 4,5-dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile?
4,5-dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile has a molecular weight of 345.18 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-3,6-bis(2-methoxyethoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139694402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).