3-[(Z)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-4-hydroxybenzonitrile

C13H11N3O2 — CID 56648882

IUPAC3-[(Z)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-4-hydroxybenzonitrile
SMILESCC1=N/C(=C\c2cc(C#N)ccc2O)C(=O)N1C
InChIInChI=1S/C13H11N3O2/c1-8-15-11(13(18)16(8)2)6-10-5-9(7-14)3-4-12(10)17/h3-6,17H,1-2H3/b11-6-
InChIKeyZHSSJICVQLCKDT-WDZFZDKYSA-N
MW241.25 g/mol
LogP1.50
Rot. Bonds1

About 3-[(Z)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-4-hydroxybenzonitrile

3-[(Z)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-4-hydroxybenzonitrile (PubChem CID 56648882) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-[(Z)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(Z)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-4-hydroxybenzonitrile
PubChem CID56648882
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name3-[(Z)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-4-hydroxybenzonitrile
SMILESCC1=N/C(=C\c2cc(C#N)ccc2O)C(=O)N1C
InChIInChI=1S/C13H11N3O2/c1-8-15-11(13(18)16(8)2)6-10-5-9(7-14)3-4-12(10)17/h3-6,17H,1-2H3/b11-6-
InChIKeyZHSSJICVQLCKDT-WDZFZDKYSA-N
XLogP1.50
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-[(Z)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-4-hydroxybenzonitrile (CID 56648882) is 3-[(Z)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[(Z)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-[(Z)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-4-hydroxybenzonitrile is CC1=N/C(=C\c2cc(C#N)ccc2O)C(=O)N1C.
What is the InChIKey of 3-[(Z)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-4-hydroxybenzonitrile?
The InChIKey is ZHSSJICVQLCKDT-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-8-15-11(13(18)16(8)2)6-10-5-9(7-14)3-4-12(10)17/h3-6,17H,1-2H3/b11-6-.
What are the key properties of 3-[(Z)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-4-hydroxybenzonitrile?
3-[(Z)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-4-hydroxybenzonitrile has a molecular weight of 241.25 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 56648882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).