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

C18H22Cl2N2O2 — CID 10915605

IUPAC4,5-dichloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
SMILESCC(C)CCOc1c(Cl)c(Cl)c(OCCC(C)C)c(C#N)c1C#N
InChIInChI=1S/C18H22Cl2N2O2/c1-11(2)5-7-23-17-13(9-21)14(10-22)18(16(20)15(17)19)24-8-6-12(3)4/h11-12H,5-8H2,1-4H3
InChIKeyRWELCPXAIDOYEZ-UHFFFAOYSA-N
MW369.29 g/mol
LogP5.59
Rot. Bonds8

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

4,5-dichloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile (PubChem CID 10915605) has the molecular formula C18H22Cl2N2O2 and a molecular weight of 369.29 g/mol. Its IUPAC name is 4,5-dichloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-dichloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
PubChem CID10915605
Molecular FormulaC18H22Cl2N2O2
Molecular Weight369.29 g/mol
Exact Mass368.11
IUPAC Name4,5-dichloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
SMILESCC(C)CCOc1c(Cl)c(Cl)c(OCCC(C)C)c(C#N)c1C#N
InChIInChI=1S/C18H22Cl2N2O2/c1-11(2)5-7-23-17-13(9-21)14(10-22)18(16(20)15(17)19)24-8-6-12(3)4/h11-12H,5-8H2,1-4H3
InChIKeyRWELCPXAIDOYEZ-UHFFFAOYSA-N
XLogP5.59
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.29
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-dichloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile (CID 10915605) is 4,5-dichloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-dichloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-dichloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile is CC(C)CCOc1c(Cl)c(Cl)c(OCCC(C)C)c(C#N)c1C#N.
What is the InChIKey of 4,5-dichloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile?
The InChIKey is RWELCPXAIDOYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O2/c1-11(2)5-7-23-17-13(9-21)14(10-22)18(16(20)15(17)19)24-8-6-12(3)4/h11-12H,5-8H2,1-4H3.
What are the key properties of 4,5-dichloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile?
4,5-dichloro-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile has a molecular weight of 369.29 g/mol, XLogP of 5.59, 8 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-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 10915605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).