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

C16H14Cl2N2O6 — CID 139757765

IUPAC4,5-dichloro-3,6-bis(1,3-dioxolan-2-ylmethoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(OCC2OCCO2)c(Cl)c(Cl)c1OCC1OCCO1
InChIInChI=1S/C16H14Cl2N2O6/c17-13-14(18)16(26-8-12-23-3-4-24-12)10(6-20)9(5-19)15(13)25-7-11-21-1-2-22-11/h11-12H,1-4,7-8H2
InChIKeyLOIVGDHMANELRT-UHFFFAOYSA-N
MW401.20 g/mol
LogP2.24
Rot. Bonds6

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

4,5-dichloro-3,6-bis(1,3-dioxolan-2-ylmethoxy)benzene-1,2-dicarbonitrile (PubChem CID 139757765) has the molecular formula C16H14Cl2N2O6 and a molecular weight of 401.20 g/mol. Its IUPAC name is 4,5-dichloro-3,6-bis(1,3-dioxolan-2-ylmethoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-dichloro-3,6-bis(1,3-dioxolan-2-ylmethoxy)benzene-1,2-dicarbonitrile
PubChem CID139757765
Molecular FormulaC16H14Cl2N2O6
Molecular Weight401.20 g/mol
Exact Mass400.02
IUPAC Name4,5-dichloro-3,6-bis(1,3-dioxolan-2-ylmethoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(OCC2OCCO2)c(Cl)c(Cl)c1OCC1OCCO1
InChIInChI=1S/C16H14Cl2N2O6/c17-13-14(18)16(26-8-12-23-3-4-24-12)10(6-20)9(5-19)15(13)25-7-11-21-1-2-22-11/h11-12H,1-4,7-8H2
InChIKeyLOIVGDHMANELRT-UHFFFAOYSA-N
XLogP2.24
TPSA102.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-3,6-bis(1,3-dioxolan-2-ylmethoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-dichloro-3,6-bis(1,3-dioxolan-2-ylmethoxy)benzene-1,2-dicarbonitrile (CID 139757765) is 4,5-dichloro-3,6-bis(1,3-dioxolan-2-ylmethoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-dichloro-3,6-bis(1,3-dioxolan-2-ylmethoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-dichloro-3,6-bis(1,3-dioxolan-2-ylmethoxy)benzene-1,2-dicarbonitrile is N#Cc1c(C#N)c(OCC2OCCO2)c(Cl)c(Cl)c1OCC1OCCO1.
What is the InChIKey of 4,5-dichloro-3,6-bis(1,3-dioxolan-2-ylmethoxy)benzene-1,2-dicarbonitrile?
The InChIKey is LOIVGDHMANELRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O6/c17-13-14(18)16(26-8-12-23-3-4-24-12)10(6-20)9(5-19)15(13)25-7-11-21-1-2-22-11/h11-12H,1-4,7-8H2.
What are the key properties of 4,5-dichloro-3,6-bis(1,3-dioxolan-2-ylmethoxy)benzene-1,2-dicarbonitrile?
4,5-dichloro-3,6-bis(1,3-dioxolan-2-ylmethoxy)benzene-1,2-dicarbonitrile has a molecular weight of 401.20 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-3,6-bis(1,3-dioxolan-2-ylmethoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139757765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).