4-hexoxybenzene-1,2-dicarbonitrile

C14H16N2O — CID 538284

IUPAC4-hexoxybenzene-1,2-dicarbonitrile
SMILESCCCCCCOc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C14H16N2O/c1-2-3-4-5-8-17-14-7-6-12(10-15)13(9-14)11-16/h6-7,9H,2-5,8H2,1H3
InChIKeyBMXSATBWGFIAPA-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.39
Rot. Bonds6

About 4-hexoxybenzene-1,2-dicarbonitrile

4-hexoxybenzene-1,2-dicarbonitrile (PubChem CID 538284) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-hexoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-hexoxybenzene-1,2-dicarbonitrile
PubChem CID538284
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name4-hexoxybenzene-1,2-dicarbonitrile
SMILESCCCCCCOc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C14H16N2O/c1-2-3-4-5-8-17-14-7-6-12(10-15)13(9-14)11-16/h6-7,9H,2-5,8H2,1H3
InChIKeyBMXSATBWGFIAPA-UHFFFAOYSA-N
XLogP3.39
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hexoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 4-hexoxybenzene-1,2-dicarbonitrile (CID 538284) is 4-hexoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-hexoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-hexoxybenzene-1,2-dicarbonitrile is CCCCCCOc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-hexoxybenzene-1,2-dicarbonitrile?
The InChIKey is BMXSATBWGFIAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-2-3-4-5-8-17-14-7-6-12(10-15)13(9-14)11-16/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 4-hexoxybenzene-1,2-dicarbonitrile?
4-hexoxybenzene-1,2-dicarbonitrile has a molecular weight of 228.29 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 538284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).