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

C18H22Cl2N2O2 — CID 14150487

IUPAC4,5-dichloro-3,6-dipentoxybenzene-1,2-dicarbonitrile
SMILESCCCCCOc1c(Cl)c(Cl)c(OCCCCC)c(C#N)c1C#N
InChIInChI=1S/C18H22Cl2N2O2/c1-3-5-7-9-23-17-13(11-21)14(12-22)18(16(20)15(17)19)24-10-8-6-4-2/h3-10H2,1-2H3
InChIKeyCITGBGMBTMJNGU-UHFFFAOYSA-N
MW369.29 g/mol
LogP5.87
Rot. Bonds10

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

4,5-dichloro-3,6-dipentoxybenzene-1,2-dicarbonitrile (PubChem CID 14150487) has the molecular formula C18H22Cl2N2O2 and a molecular weight of 369.29 g/mol. Its IUPAC name is 4,5-dichloro-3,6-dipentoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-dichloro-3,6-dipentoxybenzene-1,2-dicarbonitrile
PubChem CID14150487
Molecular FormulaC18H22Cl2N2O2
Molecular Weight369.29 g/mol
Exact Mass368.11
IUPAC Name4,5-dichloro-3,6-dipentoxybenzene-1,2-dicarbonitrile
SMILESCCCCCOc1c(Cl)c(Cl)c(OCCCCC)c(C#N)c1C#N
InChIInChI=1S/C18H22Cl2N2O2/c1-3-5-7-9-23-17-13(11-21)14(12-22)18(16(20)15(17)19)24-10-8-6-4-2/h3-10H2,1-2H3
InChIKeyCITGBGMBTMJNGU-UHFFFAOYSA-N
XLogP5.87
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.29
LogP ≤ 55.87
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-dipentoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-dichloro-3,6-dipentoxybenzene-1,2-dicarbonitrile (CID 14150487) is 4,5-dichloro-3,6-dipentoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-dichloro-3,6-dipentoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-dichloro-3,6-dipentoxybenzene-1,2-dicarbonitrile is CCCCCOc1c(Cl)c(Cl)c(OCCCCC)c(C#N)c1C#N.
What is the InChIKey of 4,5-dichloro-3,6-dipentoxybenzene-1,2-dicarbonitrile?
The InChIKey is CITGBGMBTMJNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O2/c1-3-5-7-9-23-17-13(11-21)14(12-22)18(16(20)15(17)19)24-10-8-6-4-2/h3-10H2,1-2H3.
What are the key properties of 4,5-dichloro-3,6-dipentoxybenzene-1,2-dicarbonitrile?
4,5-dichloro-3,6-dipentoxybenzene-1,2-dicarbonitrile has a molecular weight of 369.29 g/mol, XLogP of 5.87, 10 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-dipentoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 14150487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).