methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C17H13N3O8 — CID 6281480

IUPACmethyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3O)C2=O)o1
InChIInChI=1S/C17H13N3O8/c1-27-16(23)14-5-3-11(28-14)8-19-15(22)12(18-17(19)24)7-9-6-10(20(25)26)2-4-13(9)21/h2-7,21H,8H2,1H3,(H,18,24)/b12-7-
InChIKeyBWENEVOBRILFLJ-GHXNOFRVSA-N
MW387.30 g/mol
LogP1.77
Rot. Bonds5

About methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 6281480) has the molecular formula C17H13N3O8 and a molecular weight of 387.30 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID6281480
Molecular FormulaC17H13N3O8
Molecular Weight387.30 g/mol
Exact Mass387.07
IUPAC Namemethyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3O)C2=O)o1
InChIInChI=1S/C17H13N3O8/c1-27-16(23)14-5-3-11(28-14)8-19-15(22)12(18-17(19)24)7-9-6-10(20(25)26)2-4-13(9)21/h2-7,21H,8H2,1H3,(H,18,24)/b12-7-
InChIKeyBWENEVOBRILFLJ-GHXNOFRVSA-N
XLogP1.77
TPSA152.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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

methyl 5-[[4-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 5137551
methyl 5-[[(4Z)-4-[[5-nitro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126412637
methyl 5-[[(4Z)-4-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6077116
methyl 5-[[4-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3503706
methyl 5-[[(4Z)-4-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403574
methyl 5-[[4-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4311367
methyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126407594
methyl 5-[[(4E)-4-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403706
methyl 5-[[4-[[2-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4655588
methyl 5-[[4-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3503705
methyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124549307
methyl 5-[[(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124554268

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 6281480) is methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3O)C2=O)o1.
What is the InChIKey of methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is BWENEVOBRILFLJ-GHXNOFRVSA-N. The full InChI is InChI=1S/C17H13N3O8/c1-27-16(23)14-5-3-11(28-14)8-19-15(22)12(18-17(19)24)7-9-6-10(20(25)26)2-4-13(9)21/h2-7,21H,8H2,1H3,(H,18,24)/b12-7-.
What are the key properties of methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 387.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 6281480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).