[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate

C20H14N4O5 — CID 135613866

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate
SMILESN#C/C(=C(/O)COC(=O)C=Cc1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H14N4O5/c21-11-15(20-22-16-6-1-2-7-17(16)23-20)18(25)12-29-19(26)9-8-13-4-3-5-14(10-13)24(27)28/h1-10,25H,12H2,(H,22,23)/b9-8?,18-15-
InChIKeyVAYMGVGIEWENBB-VPOXWQLKSA-N
MW390.36 g/mol
LogP3.52
Rot. Bonds6

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 135613866) has the molecular formula C20H14N4O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate
PubChem CID135613866
Molecular FormulaC20H14N4O5
Molecular Weight390.36 g/mol
Exact Mass390.10
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate
SMILESN#C/C(=C(/O)COC(=O)C=Cc1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H14N4O5/c21-11-15(20-22-16-6-1-2-7-17(16)23-20)18(25)12-29-19(26)9-8-13-4-3-5-14(10-13)24(27)28/h1-10,25H,12H2,(H,22,23)/b9-8?,18-15-
InChIKeyVAYMGVGIEWENBB-VPOXWQLKSA-N
XLogP3.52
TPSA142.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 135719919
[(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
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 137287568
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4318139
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-4-nitrobenzoate
CID 5121446
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile
CID 135766941
3-O-[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 4019188
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 135840317
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-nitrobenzoate
CID 135466262
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
(Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile
CID 135402700

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate (CID 135613866) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate is N#C/C(=C(/O)COC(=O)C=Cc1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is VAYMGVGIEWENBB-VPOXWQLKSA-N. The full InChI is InChI=1S/C20H14N4O5/c21-11-15(20-22-16-6-1-2-7-17(16)23-20)18(25)12-29-19(26)9-8-13-4-3-5-14(10-13)24(27)28/h1-10,25H,12H2,(H,22,23)/b9-8?,18-15-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 390.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 135613866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).