1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile

C17H12N4O4 — CID 136504246

IUPAC1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile
SMILESN#Cc1ncn(-c2ccc(O)cc2)c1/N=C/c1c(O)cc(O)cc1O
InChIInChI=1S/C17H12N4O4/c18-7-14-17(19-8-13-15(24)5-12(23)6-16(13)25)21(9-20-14)10-1-3-11(22)4-2-10/h1-6,8-9,22-25H/b19-8+
InChIKeyMGNMKOBAFRZFHU-UFWORHAWSA-N
MW336.31 g/mol
LogP2.32
Rot. Bonds3

About 1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile

1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile (PubChem CID 136504246) has the molecular formula C17H12N4O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile
PubChem CID136504246
Molecular FormulaC17H12N4O4
Molecular Weight336.31 g/mol
Exact Mass336.09
IUPAC Name1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile
SMILESN#Cc1ncn(-c2ccc(O)cc2)c1/N=C/c1c(O)cc(O)cc1O
InChIInChI=1S/C17H12N4O4/c18-7-14-17(19-8-13-15(24)5-12(23)6-16(13)25)21(9-20-14)10-1-3-11(22)4-2-10/h1-6,8-9,22-25H/b19-8+
InChIKeyMGNMKOBAFRZFHU-UFWORHAWSA-N
XLogP2.32
TPSA134.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-Hydroxyphenyl)-4-(trifluoromethyl)imidazol-2-yl]phenol
CID 135502945
5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)imidazole-4-carbonitrile
CID 136346931
1-(4-fluorophenyl)-5-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile
CID 136504249
1-(4-fluorophenyl)-5-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile
CID 136504250
4-[2-[2-(Benzimidazol-1-yl)ethylamino]ethyliminomethyl]benzene-1,3-diol;hydrochloride
CID 145954965
1-(4-fluorophenyl)-5-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]imidazole-4-carbonitrile
CID 162657190
1-(4-fluorophenyl)-5-[(E)-(4-hydroxyphenyl)methylideneamino]imidazole-4-carbonitrile
CID 162660372
4-(3-Phenylimidazol-4-yl)-6-propan-2-ylbenzene-1,3-diol
CID 177377006
4-[3-(2-Methylphenyl)imidazol-4-yl]-6-propan-2-ylbenzene-1,3-diol
CID 177377007
4-[3-(4-Methylphenyl)imidazol-4-yl]-6-propan-2-ylbenzene-1,3-diol
CID 177377008
4-[3-(4-Methoxyphenyl)imidazol-4-yl]benzene-1,3-diol
CID 177653496
5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-(4-hydroxyphenyl)imidazole-4-carbonitrile
CID 136346926

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile?
The IUPAC name of 1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile (CID 136504246) is 1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile?
The canonical SMILES for 1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile is N#Cc1ncn(-c2ccc(O)cc2)c1/N=C/c1c(O)cc(O)cc1O.
What is the InChIKey of 1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile?
The InChIKey is MGNMKOBAFRZFHU-UFWORHAWSA-N. The full InChI is InChI=1S/C17H12N4O4/c18-7-14-17(19-8-13-15(24)5-12(23)6-16(13)25)21(9-20-14)10-1-3-11(22)4-2-10/h1-6,8-9,22-25H/b19-8+.
What are the key properties of 1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile?
1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile has a molecular weight of 336.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-5-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]imidazole-4-carbonitrile is sourced from PubChem (CID 136504246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).