4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile

C14H14N2O2 — CID 90015869

IUPAC4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile
SMILESCC(C)C/C=C/c1c(C#N)cc(O)c(O)c1C#N
InChIInChI=1S/C14H14N2O2/c1-9(2)4-3-5-11-10(7-15)6-13(17)14(18)12(11)8-16/h3,5-6,9,17-18H,4H2,1-2H3/b5-3+
InChIKeyHRHNAYJLXAFBMP-HWKANZROSA-N
MW242.28 g/mol
LogP2.90
Rot. Bonds3

About 4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile

4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile (PubChem CID 90015869) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile
PubChem CID90015869
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile
SMILESCC(C)C/C=C/c1c(C#N)cc(O)c(O)c1C#N
InChIInChI=1S/C14H14N2O2/c1-9(2)4-3-5-11-10(7-15)6-13(17)14(18)12(11)8-16/h3,5-6,9,17-18H,4H2,1-2H3/b5-3+
InChIKeyHRHNAYJLXAFBMP-HWKANZROSA-N
XLogP2.90
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile (CID 90015869) is 4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile is CC(C)C/C=C/c1c(C#N)cc(O)c(O)c1C#N.
What is the InChIKey of 4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile?
The InChIKey is HRHNAYJLXAFBMP-HWKANZROSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-9(2)4-3-5-11-10(7-15)6-13(17)14(18)12(11)8-16/h3,5-6,9,17-18H,4H2,1-2H3/b5-3+.
What are the key properties of 4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile?
4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile has a molecular weight of 242.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 90015869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).