(4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate

C21H19N3O6 — CID 8587487

IUPAC(4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
SMILESO=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O6/c25-18(30-13-14-7-9-16(10-8-14)24(28)29)12-23-19(26)21(22-20(23)27)11-3-5-15-4-1-2-6-17(15)21/h1-2,4,6-10H,3,5,11-13H2,(H,22,27)/t21-/m0/s1
InChIKeyWELZQCIQVBPUHJ-NRFANRHFSA-N
MW409.40 g/mol
LogP2.42
Rot. Bonds5

About (4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate

(4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate (PubChem CID 8587487) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
PubChem CID8587487
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name(4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
SMILESO=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O6/c25-18(30-13-14-7-9-16(10-8-14)24(28)29)12-23-19(26)21(22-20(23)27)11-3-5-15-4-1-2-6-17(15)21/h1-2,4,6-10H,3,5,11-13H2,(H,22,27)/t21-/m0/s1
InChIKeyWELZQCIQVBPUHJ-NRFANRHFSA-N
XLogP2.42
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.42
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-[(4R)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate
CID 7711401
(2-nitrophenyl)methyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate
CID 47003906
2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)-N-methyl-N-(4-nitrophenyl)acetamide
CID 24565411
2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide
CID 2705974
butyl 2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetate
CID 24685423
[2-(4-ethylphenyl)-2-oxoethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587686
(2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587513
N-(2-chloro-5-nitrophenyl)-2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide
CID 2706115
ethyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate
CID 4679778
[(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
(5R)-3'-[(3-nitrophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 40897486

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate (CID 8587487) is (4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate is O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate?
The InChIKey is WELZQCIQVBPUHJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19N3O6/c25-18(30-13-14-7-9-16(10-8-14)24(28)29)12-23-19(26)21(22-20(23)27)11-3-5-15-4-1-2-6-17(15)21/h1-2,4,6-10H,3,5,11-13H2,(H,22,27)/t21-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate?
(4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate has a molecular weight of 409.40 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate is sourced from PubChem (CID 8587487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).