3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

C21H18N4O6 — CID 86964664

IUPAC3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC2(CCc3ccccc32)C(=O)N1CCCn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H18N4O6/c26-18-21(9-8-13-4-1-2-5-15(13)21)22-19(27)24(18)11-3-10-23-16-12-14(25(29)30)6-7-17(16)31-20(23)28/h1-2,4-7,12H,3,8-11H2,(H,22,27)
InChIKeyONROYPKHSPKOJO-UHFFFAOYSA-N
MW422.40 g/mol
LogP2.29
Rot. Bonds5

About 3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione (PubChem CID 86964664) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is 3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
PubChem CID86964664
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC Name3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC2(CCc3ccccc32)C(=O)N1CCCn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H18N4O6/c26-18-21(9-8-13-4-1-2-5-15(13)21)22-19(27)24(18)11-3-10-23-16-12-14(25(29)30)6-7-17(16)31-20(23)28/h1-2,4-7,12H,3,8-11H2,(H,22,27)
InChIKeyONROYPKHSPKOJO-UHFFFAOYSA-N
XLogP2.29
TPSA127.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(3R)-3'-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 33269667
(3S)-3'-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 33269671
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione
CID 86964787
(5R)-3'-[(3-nitrophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 40897486
(3R)-3'-(3-phenoxypropyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 40855940
2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 4542105
5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one
CID 39049192
N-(2-chloro-5-nitrophenyl)-2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide
CID 2706115
N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
CID 86851415
3'-[3-(4-chlorophenoxy)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 16571105

Frequently Asked Questions

What is the IUPAC name of 3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione (CID 86964664) is 3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione is O=C1NC2(CCc3ccccc32)C(=O)N1CCCn1c(=O)oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
The InChIKey is ONROYPKHSPKOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6/c26-18-21(9-8-13-4-1-2-5-15(13)21)22-19(27)24(18)11-3-10-23-16-12-14(25(29)30)6-7-17(16)31-20(23)28/h1-2,4-7,12H,3,8-11H2,(H,22,27).
What are the key properties of 3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione has a molecular weight of 422.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 86964664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).