4,5-dichloro-3,6-dioctoxybenzene-1,2-dicarbonitrile

C24H34Cl2N2O2 — CID 15051316

IUPAC4,5-dichloro-3,6-dioctoxybenzene-1,2-dicarbonitrile
SMILESCCCCCCCCOc1c(Cl)c(Cl)c(OCCCCCCCC)c(C#N)c1C#N
InChIInChI=1S/C24H34Cl2N2O2/c1-3-5-7-9-11-13-15-29-23-19(17-27)20(18-28)24(22(26)21(23)25)30-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyADNIGSJDCQWOMU-UHFFFAOYSA-N
MW453.45 g/mol
LogP8.22
Rot. Bonds16

About 4,5-dichloro-3,6-dioctoxybenzene-1,2-dicarbonitrile

4,5-dichloro-3,6-dioctoxybenzene-1,2-dicarbonitrile (PubChem CID 15051316) has the molecular formula C24H34Cl2N2O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is 4,5-dichloro-3,6-dioctoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-dichloro-3,6-dioctoxybenzene-1,2-dicarbonitrile
PubChem CID15051316
Molecular FormulaC24H34Cl2N2O2
Molecular Weight453.45 g/mol
Exact Mass452.20
IUPAC Name4,5-dichloro-3,6-dioctoxybenzene-1,2-dicarbonitrile
SMILESCCCCCCCCOc1c(Cl)c(Cl)c(OCCCCCCCC)c(C#N)c1C#N
InChIInChI=1S/C24H34Cl2N2O2/c1-3-5-7-9-11-13-15-29-23-19(17-27)20(18-28)24(22(26)21(23)25)30-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyADNIGSJDCQWOMU-UHFFFAOYSA-N
XLogP8.22
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.45
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dioctoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-dichloro-3,6-dioctoxybenzene-1,2-dicarbonitrile (CID 15051316) is 4,5-dichloro-3,6-dioctoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-dichloro-3,6-dioctoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-dichloro-3,6-dioctoxybenzene-1,2-dicarbonitrile is CCCCCCCCOc1c(Cl)c(Cl)c(OCCCCCCCC)c(C#N)c1C#N.
What is the InChIKey of 4,5-dichloro-3,6-dioctoxybenzene-1,2-dicarbonitrile?
The InChIKey is ADNIGSJDCQWOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34Cl2N2O2/c1-3-5-7-9-11-13-15-29-23-19(17-27)20(18-28)24(22(26)21(23)25)30-16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of 4,5-dichloro-3,6-dioctoxybenzene-1,2-dicarbonitrile?
4,5-dichloro-3,6-dioctoxybenzene-1,2-dicarbonitrile has a molecular weight of 453.45 g/mol, XLogP of 8.22, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-3,6-dioctoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 15051316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).