(Z)-4-hydroxy-4-oxobut-2-enoate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethyl benzoate

C17H17N3O8 — CID 139062927

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethyl benzoate
SMILESCc1[nH]cc([N+](=O)[O-])[n+]1CCOC(=O)c1ccccc1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C13H13N3O4.C4H4O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11;5-3(6)1-2-4(7)8/h2-6,9H,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOMIHMGKBJJVLOD-BTJKTKAUSA-N
MW391.34 g/mol
LogP-0.25
Rot. Bonds7

About (Z)-4-hydroxy-4-oxobut-2-enoate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethyl benzoate

(Z)-4-hydroxy-4-oxobut-2-enoate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethyl benzoate (PubChem CID 139062927) has the molecular formula C17H17N3O8 and a molecular weight of 391.34 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethyl benzoate.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethyl benzoate
PubChem CID139062927
Molecular FormulaC17H17N3O8
Molecular Weight391.34 g/mol
Exact Mass391.10
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethyl benzoate
SMILESCc1[nH]cc([N+](=O)[O-])[n+]1CCOC(=O)c1ccccc1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C13H13N3O4.C4H4O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11;5-3(6)1-2-4(7)8/h2-6,9H,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOMIHMGKBJJVLOD-BTJKTKAUSA-N
XLogP-0.25
TPSA166.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethyl benzoate?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethyl benzoate (CID 139062927) is (Z)-4-hydroxy-4-oxobut-2-enoate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethyl benzoate.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethyl benzoate?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethyl benzoate is Cc1[nH]cc([N+](=O)[O-])[n+]1CCOC(=O)c1ccccc1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethyl benzoate?
The InChIKey is OMIHMGKBJJVLOD-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H13N3O4.C4H4O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11;5-3(6)1-2-4(7)8/h2-6,9H,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethyl benzoate?
(Z)-4-hydroxy-4-oxobut-2-enoate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethyl benzoate has a molecular weight of 391.34 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethyl benzoate is sourced from PubChem (CID 139062927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).