3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile

C13H11Cl3N2O — CID 118496523

IUPAC3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile
SMILESCCCCCOc1c(Cl)c(Cl)c(C#N)c(C#N)c1Cl
InChIInChI=1S/C13H11Cl3N2O/c1-2-3-4-5-19-13-11(15)9(7-18)8(6-17)10(14)12(13)16/h2-5H2,1H3
InChIKeyYKXPBKVLKKZZBY-UHFFFAOYSA-N
MW317.60 g/mol
LogP4.96
Rot. Bonds5

About 3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile

3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile (PubChem CID 118496523) has the molecular formula C13H11Cl3N2O and a molecular weight of 317.60 g/mol. Its IUPAC name is 3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile
PubChem CID118496523
Molecular FormulaC13H11Cl3N2O
Molecular Weight317.60 g/mol
Exact Mass315.99
IUPAC Name3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile
SMILESCCCCCOc1c(Cl)c(Cl)c(C#N)c(C#N)c1Cl
InChIInChI=1S/C13H11Cl3N2O/c1-2-3-4-5-19-13-11(15)9(7-18)8(6-17)10(14)12(13)16/h2-5H2,1H3
InChIKeyYKXPBKVLKKZZBY-UHFFFAOYSA-N
XLogP4.96
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.60
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentachloro-6-octoxybenzene
CID 19820106
4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile
CID 135071914
2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile
CID 100970420
2-chloro-6-hexoxybenzonitrile
CID 63513082
1,5-dihexoxynaphthalene-2,6-dicarbonitrile
CID 10667387
2-hexoxynaphthalene-1-carbonitrile
CID 22685453
1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile
CID 11269580
1,4-dibutoxyanthracene-2,3-dicarbonitrile
CID 118040405
2-butoxy-1,3,4,5-tetrachlorobenzene
CID 91736828
1,3,5-trichloro-2-tetradecoxybenzene
CID 6429977
1,3,5-trichloro-2-octadecoxybenzene
CID 20520413
1,3,5-trichloro-2,4,6-tripropoxybenzene
CID 88760261

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile (CID 118496523) is 3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile is CCCCCOc1c(Cl)c(Cl)c(C#N)c(C#N)c1Cl.
What is the InChIKey of 3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile?
The InChIKey is YKXPBKVLKKZZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2O/c1-2-3-4-5-19-13-11(15)9(7-18)8(6-17)10(14)12(13)16/h2-5H2,1H3.
What are the key properties of 3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile?
3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile has a molecular weight of 317.60 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 118496523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).