2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile

C14H12N2O3 — CID 135458865

IUPAC2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(/N=C/c2ccc(O)cc2O)c(C#N)c1C
InChIInChI=1S/C14H12N2O3/c1-8-9(2)19-14(12(8)6-15)16-7-10-3-4-11(17)5-13(10)18/h3-5,7,17-18H,1-2H3/b16-7+
InChIKeyGLNBXMSBVDXZQR-FRKPEAEDSA-N
MW256.26 g/mol
LogP2.93
Rot. Bonds2

About 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile

2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile (PubChem CID 135458865) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile
PubChem CID135458865
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(/N=C/c2ccc(O)cc2O)c(C#N)c1C
InChIInChI=1S/C14H12N2O3/c1-8-9(2)19-14(12(8)6-15)16-7-10-3-4-11(17)5-13(10)18/h3-5,7,17-18H,1-2H3/b16-7+
InChIKeyGLNBXMSBVDXZQR-FRKPEAEDSA-N
XLogP2.93
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The IUPAC name of 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile (CID 135458865) is 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile.
What is the SMILES notation for 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The canonical SMILES for 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile is Cc1oc(/N=C/c2ccc(O)cc2O)c(C#N)c1C.
What is the InChIKey of 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The InChIKey is GLNBXMSBVDXZQR-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-8-9(2)19-14(12(8)6-15)16-7-10-3-4-11(17)5-13(10)18/h3-5,7,17-18H,1-2H3/b16-7+.
What are the key properties of 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile has a molecular weight of 256.26 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile is sourced from PubChem (CID 135458865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).