4-pentoxybenzene-1,2-dicarbonitrile

C13H14N2O — CID 537786

IUPAC4-pentoxybenzene-1,2-dicarbonitrile
SMILESCCCCCOc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H14N2O/c1-2-3-4-7-16-13-6-5-11(9-14)12(8-13)10-15/h5-6,8H,2-4,7H2,1H3
InChIKeyLEYRHJFOAFEIDH-UHFFFAOYSA-N
MW214.27 g/mol
LogP3.00
Rot. Bonds5

About 4-pentoxybenzene-1,2-dicarbonitrile

4-pentoxybenzene-1,2-dicarbonitrile (PubChem CID 537786) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-pentoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-pentoxybenzene-1,2-dicarbonitrile
PubChem CID537786
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4-pentoxybenzene-1,2-dicarbonitrile
SMILESCCCCCOc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H14N2O/c1-2-3-4-7-16-13-6-5-11(9-14)12(8-13)10-15/h5-6,8H,2-4,7H2,1H3
InChIKeyLEYRHJFOAFEIDH-UHFFFAOYSA-N
XLogP3.00
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 53.00
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-pentoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 4-pentoxybenzene-1,2-dicarbonitrile (CID 537786) is 4-pentoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-pentoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-pentoxybenzene-1,2-dicarbonitrile is CCCCCOc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-pentoxybenzene-1,2-dicarbonitrile?
The InChIKey is LEYRHJFOAFEIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-2-3-4-7-16-13-6-5-11(9-14)12(8-13)10-15/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 4-pentoxybenzene-1,2-dicarbonitrile?
4-pentoxybenzene-1,2-dicarbonitrile has a molecular weight of 214.27 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 537786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).