(2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate

C20H17N3O6 — CID 47003906

IUPAC(2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate
SMILESO=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O6/c24-17(29-12-14-6-2-4-8-16(14)23(27)28)11-22-18(25)20(21-19(22)26)10-9-13-5-1-3-7-15(13)20/h1-8H,9-12H2,(H,21,26)
InChIKeyWHUHTVOUSCQPHY-UHFFFAOYSA-N
MW395.37 g/mol
LogP2.03
Rot. Bonds5

About (2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate

(2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate (PubChem CID 47003906) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate
PubChem CID47003906
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name(2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate
SMILESO=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O6/c24-17(29-12-14-6-2-4-8-16(14)23(27)28)11-22-18(25)20(21-19(22)26)10-9-13-5-1-3-7-15(13)20/h1-8H,9-12H2,(H,21,26)
InChIKeyWHUHTVOUSCQPHY-UHFFFAOYSA-N
XLogP2.03
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587487
ethyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate
CID 4679778
tert-butyl 2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate
CID 40857312
butyl 2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetate
CID 24685423
2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide
CID 2705974
(2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587513
[2-(tert-butylamino)-2-oxoethyl] 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587722
(4-nitrophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate
CID 7711401
1-phenylethyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate
CID 78759598
(3S)-3'-(2-oxo-2-piperidin-1-ylethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 2702948
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587973
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587969

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate?
The IUPAC name of (2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate (CID 47003906) is (2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate.
What is the SMILES notation for (2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate?
The canonical SMILES for (2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate is O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate?
The InChIKey is WHUHTVOUSCQPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c24-17(29-12-14-6-2-4-8-16(14)23(27)28)11-22-18(25)20(21-19(22)26)10-9-13-5-1-3-7-15(13)20/h1-8H,9-12H2,(H,21,26).
What are the key properties of (2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate?
(2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate has a molecular weight of 395.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate is sourced from PubChem (CID 47003906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).