1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile

C17H10FN5O3 — CID 162657190

IUPAC1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile
SMILESN#Cc1ncn(-c2ccc(F)cc2)c1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C17H10FN5O3/c18-12-1-3-13(4-2-12)22-10-21-15(8-19)17(22)20-9-11-7-14(23(25)26)5-6-16(11)24/h1-7,9-10,24H/b20-9+
InChIKeyATBNXUGUZQHRGL-AWQFTUOYSA-N
MW351.30 g/mol
LogP3.25
Rot. Bonds4

About 1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile

1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile (PubChem CID 162657190) has the molecular formula C17H10FN5O3 and a molecular weight of 351.30 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile
PubChem CID162657190
Molecular FormulaC17H10FN5O3
Molecular Weight351.30 g/mol
Exact Mass351.08
IUPAC Name1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile
SMILESN#Cc1ncn(-c2ccc(F)cc2)c1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C17H10FN5O3/c18-12-1-3-13(4-2-12)22-10-21-15(8-19)17(22)20-9-11-7-14(23(25)26)5-6-16(11)24/h1-7,9-10,24H/b20-9+
InChIKeyATBNXUGUZQHRGL-AWQFTUOYSA-N
XLogP3.25
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(1H-3,1-benzimidazol-3-ium-1-ylimino)methyl]-4-nitrophenolate
CID 135521443
5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile
CID 136346931
1-(4-fluorophenyl)-5-[(E)-(4-hydroxyphenyl)methylideneamino]imidazole-4-carbonitrile
CID 162660372
5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-(4-hydroxyphenyl)imidazole-4-carbonitrile
CID 136346926
1-(4-Fluorophenyl)-5-(2-hydroxyphenyl)imidazole
CID 129825126
4-nitro-2-{(E)-[(1-phenyl-1H-benzimidazol-5-yl)imino]methyl}phenol
CID 1547768
2-[(E)-{[3-(1H-imidazol-1-yl)propyl]imino}methyl]-4-nitrophenol
CID 4308241
2-[(E)-N-(3-imidazol-1-ylpropyl)-C-[(E)-2-(4-nitrophenyl)vinyl]carbonimidoyl]phenol
CID 136231228
1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile
CID 136504246
2-(1h-Imidazol-1-ylmethyl)-4-nitrophenol
CID 12229390
4-[4-Phenyl-2-(trifluoromethyl)imidazol-1-yl]phenol
CID 174855341
2-[[2-(2-Hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol
CID 137287699

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile (CID 162657190) is 1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile is N#Cc1ncn(-c2ccc(F)cc2)c1/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile?
The InChIKey is ATBNXUGUZQHRGL-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H10FN5O3/c18-12-1-3-13(4-2-12)22-10-21-15(8-19)17(22)20-9-11-7-14(23(25)26)5-6-16(11)24/h1-7,9-10,24H/b20-9+.
What are the key properties of 1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile?
1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile has a molecular weight of 351.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile is sourced from PubChem (CID 162657190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).