5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile

C17H15FN4O2 — CID 155328060

IUPAC5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile
SMILESC=Nc1nc(C(=O)c2ccc(O)c(C#N)c2)c(CC)n1/C=C(\C)F
InChIInChI=1S/C17H15FN4O2/c1-4-13-15(21-17(20-3)22(13)9-10(2)18)16(24)11-5-6-14(23)12(7-11)8-19/h5-7,9,23H,3-4H2,1-2H3/b10-9+
InChIKeyGPKBLOFALCEJNZ-MDZDMXLPSA-N
MW326.33 g/mol
LogP3.37
Rot. Bonds5

About 5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile

5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile (PubChem CID 155328060) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile
PubChem CID155328060
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile
SMILESC=Nc1nc(C(=O)c2ccc(O)c(C#N)c2)c(CC)n1/C=C(\C)F
InChIInChI=1S/C17H15FN4O2/c1-4-13-15(21-17(20-3)22(13)9-10(2)18)16(24)11-5-6-14(23)12(7-11)8-19/h5-7,9,23H,3-4H2,1-2H3/b10-9+
InChIKeyGPKBLOFALCEJNZ-MDZDMXLPSA-N
XLogP3.37
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[5-ethyl-2-(methylideneamino)-3-[(Z)-prop-1-enyl]imidazole-4-carbonyl]-2-hydroxybenzonitrile
CID 155328078
5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile
CID 139342703
2-benzoyl-7-chloro-3-ethylimidazo[1,2-a]pyridine-6-carbonitrile
CID 156854996
2-(3-cyano-4-hydroxyphenyl)butanoic acid
CID 84778234
5-(2-aminoacetyl)-2-hydroxybenzonitrile
CID 84767083
3-cyano-4-hydroxybenzohydrazide;2,2,2-trifluoroacetic acid
CID 162327714
4-(3-cyano-4-hydroxyphenyl)-N-ethyl-2-fluorobenzamide
CID 53220202
5-acetyl-4-ethyl-2-hydroxybenzonitrile
CID 131349259
2-hydroxy-5-[6-(trifluoromethyl)-1,8a-dihydroimidazo[1,2-a]pyrimidine-3-carbonyl]benzonitrile
CID 162619743
N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830168
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
2-hydroxy-5-(2-methylprop-2-enoxy)benzonitrile
CID 130411265

Frequently Asked Questions

What is the IUPAC name of 5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile?
The IUPAC name of 5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile (CID 155328060) is 5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile.
What is the SMILES notation for 5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile?
The canonical SMILES for 5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile is C=Nc1nc(C(=O)c2ccc(O)c(C#N)c2)c(CC)n1/C=C(\C)F.
What is the InChIKey of 5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile?
The InChIKey is GPKBLOFALCEJNZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15FN4O2/c1-4-13-15(21-17(20-3)22(13)9-10(2)18)16(24)11-5-6-14(23)12(7-11)8-19/h5-7,9,23H,3-4H2,1-2H3/b10-9+.
What are the key properties of 5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile?
5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile has a molecular weight of 326.33 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-ethyl-1-[(E)-2-fluoroprop-1-enyl]-2-(methylideneamino)imidazole-4-carbonyl]-2-hydroxybenzonitrile is sourced from PubChem (CID 155328060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).