(2E)-2-(cyanomethylidene)-4,5,5-trimethylfuran-3-carbonitrile

C10H10N2O — CID 67379197

IUPAC(2E)-2-(cyanomethylidene)-4,5,5-trimethylfuran-3-carbonitrile
SMILESCC1=C(C#N)/C(=C\C#N)OC1(C)C
InChIInChI=1S/C10H10N2O/c1-7-8(6-12)9(4-5-11)13-10(7,2)3/h4H,1-3H3/b9-4+
InChIKeyMOLGDKOKJZQNEC-RUDMXATFSA-N
MW174.20 g/mol
LogP2.04
Rot. Bonds

About (2E)-2-(cyanomethylidene)-4,5,5-trimethylfuran-3-carbonitrile

(2E)-2-(cyanomethylidene)-4,5,5-trimethylfuran-3-carbonitrile (PubChem CID 67379197) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is (2E)-2-(cyanomethylidene)-4,5,5-trimethylfuran-3-carbonitrile.

Molecular Properties

Compound Name(2E)-2-(cyanomethylidene)-4,5,5-trimethylfuran-3-carbonitrile
PubChem CID67379197
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name(2E)-2-(cyanomethylidene)-4,5,5-trimethylfuran-3-carbonitrile
SMILESCC1=C(C#N)/C(=C\C#N)OC1(C)C
InChIInChI=1S/C10H10N2O/c1-7-8(6-12)9(4-5-11)13-10(7,2)3/h4H,1-3H3/b9-4+
InChIKeyMOLGDKOKJZQNEC-RUDMXATFSA-N
XLogP2.04
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(cyanomethylidene)-4,5,5-trimethylfuran-3-carbonitrile?
The IUPAC name of (2E)-2-(cyanomethylidene)-4,5,5-trimethylfuran-3-carbonitrile (CID 67379197) is (2E)-2-(cyanomethylidene)-4,5,5-trimethylfuran-3-carbonitrile.
What is the SMILES notation for (2E)-2-(cyanomethylidene)-4,5,5-trimethylfuran-3-carbonitrile?
The canonical SMILES for (2E)-2-(cyanomethylidene)-4,5,5-trimethylfuran-3-carbonitrile is CC1=C(C#N)/C(=C\C#N)OC1(C)C.
What is the InChIKey of (2E)-2-(cyanomethylidene)-4,5,5-trimethylfuran-3-carbonitrile?
The InChIKey is MOLGDKOKJZQNEC-RUDMXATFSA-N. The full InChI is InChI=1S/C10H10N2O/c1-7-8(6-12)9(4-5-11)13-10(7,2)3/h4H,1-3H3/b9-4+.
What are the key properties of (2E)-2-(cyanomethylidene)-4,5,5-trimethylfuran-3-carbonitrile?
(2E)-2-(cyanomethylidene)-4,5,5-trimethylfuran-3-carbonitrile has a molecular weight of 174.20 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(cyanomethylidene)-4,5,5-trimethylfuran-3-carbonitrile is sourced from PubChem (CID 67379197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).