(Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile

C18H14N4O2 — CID 135402700

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(/O)CO/N=C/c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H14N4O2/c19-10-14(18-21-15-8-4-5-9-16(15)22-18)17(23)12-24-20-11-13-6-2-1-3-7-13/h1-9,11,23H,12H2,(H,21,22)/b17-14-,20-11+
InChIKeyGLVSHZBIDJQLTH-NPJMCGLPSA-N
MW318.34 g/mol
LogP3.41
Rot. Bonds5

About (Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile (PubChem CID 135402700) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile
PubChem CID135402700
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(/O)CO/N=C/c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H14N4O2/c19-10-14(18-21-15-8-4-5-9-16(15)22-18)17(23)12-24-20-11-13-6-2-1-3-7-13/h1-9,11,23H,12H2,(H,21,22)/b17-14-,20-11+
InChIKeyGLVSHZBIDJQLTH-NPJMCGLPSA-N
XLogP3.41
TPSA94.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-4-(benzylideneamino)oxy-3-hydroxybut-2-enenitrile
CID 135717121
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 135719919
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile
CID 135927564
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 137266459
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 137271605
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4318139
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate
CID 135613866
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 4010403
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 135719889
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate
CID 137300436

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile (CID 135402700) is (Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile is N#C/C(=C(/O)CO/N=C/c1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile?
The InChIKey is GLVSHZBIDJQLTH-NPJMCGLPSA-N. The full InChI is InChI=1S/C18H14N4O2/c19-10-14(18-21-15-8-4-5-9-16(15)22-18)17(23)12-24-20-11-13-6-2-1-3-7-13/h1-9,11,23H,12H2,(H,21,22)/b17-14-,20-11+.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile has a molecular weight of 318.34 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135402700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).