(Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate

C20H19N3O5 — CID 54688517

IUPAC(Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)/C(=C(/[O-])c1ccc([N+](=O)[O-])cc1)n1c(C)[n+](C)c2ccccc21
InChIInChI=1S/C20H19N3O5/c1-4-28-20(25)18(19(24)14-9-11-15(12-10-14)23(26)27)22-13(2)21(3)16-7-5-6-8-17(16)22/h5-12H,4H2,1-3H3
InChIKeyQKCWZAXVRSILSX-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.93
Rot. Bonds5

About (Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate

(Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate (PubChem CID 54688517) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is (Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Name(Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate
PubChem CID54688517
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name(Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)/C(=C(/[O-])c1ccc([N+](=O)[O-])cc1)n1c(C)[n+](C)c2ccccc21
InChIInChI=1S/C20H19N3O5/c1-4-28-20(25)18(19(24)14-9-11-15(12-10-14)23(26)27)22-13(2)21(3)16-7-5-6-8-17(16)22/h5-12H,4H2,1-3H3
InChIKeyQKCWZAXVRSILSX-UHFFFAOYSA-N
XLogP1.93
TPSA101.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate
CID 10784374
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146
ethyl 5-methyl-1-(4-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 4195476
ethyl (2Z)-2-[(4-nitrophenyl)hydrazinylidene]-2-phenylacetate
CID 139126030
copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate
CID 58773938
ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate
CID 56955228
ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate
CID 10381184

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate?
The IUPAC name of (Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate (CID 54688517) is (Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate.
What is the SMILES notation for (Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate?
The canonical SMILES for (Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate is CCOC(=O)/C(=C(/[O-])c1ccc([N+](=O)[O-])cc1)n1c(C)[n+](C)c2ccccc21.
What is the InChIKey of (Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate?
The InChIKey is QKCWZAXVRSILSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-4-28-20(25)18(19(24)14-9-11-15(12-10-14)23(26)27)22-13(2)21(3)16-7-5-6-8-17(16)22/h5-12H,4H2,1-3H3.
What are the key properties of (Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate?
(Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate has a molecular weight of 381.39 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-nitrophenyl)-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 54688517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).