(5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione

C20H17N3O5 — CID 7633164

IUPAC(5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
SMILESCc1ccc(N2C(=O)C[C@]3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C2=O)cc1C
InChIInChI=1S/C20H17N3O5/c1-12-6-7-15(8-13(12)2)22-18(24)11-20(19(22)25)10-17(21-28-20)14-4-3-5-16(9-14)23(26)27/h3-9H,10-11H2,1-2H3/t20-/m1/s1
InChIKeyDFNFDZCBROLNTF-HXUWFJFHSA-N
MW379.37 g/mol
LogP3.04
Rot. Bonds3

About (5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione

(5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione (PubChem CID 7633164) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is (5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione.

Molecular Properties

Compound Name(5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
PubChem CID7633164
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name(5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
SMILESCc1ccc(N2C(=O)C[C@]3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C2=O)cc1C
InChIInChI=1S/C20H17N3O5/c1-12-6-7-15(8-13(12)2)22-18(24)11-20(19(22)25)10-17(21-28-20)14-4-3-5-16(9-14)23(26)27/h3-9H,10-11H2,1-2H3/t20-/m1/s1
InChIKeyDFNFDZCBROLNTF-HXUWFJFHSA-N
XLogP3.04
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5S)-7-(4-methoxyphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7631276
(5R)-3-(4-nitrophenyl)-7-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7480736
(5S)-7-(4-chlorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7480104
7-(4-fluorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 3841311
7-(3-chlorophenyl)-3-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 15176093
(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 95658887
7-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 4870628
(5R)-5-ethenyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-ol
CID 122208756
2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole
CID 24789316
3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
CID 3894659
(5R)-7-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7481646
(3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7509906

Frequently Asked Questions

What is the IUPAC name of (5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione?
The IUPAC name of (5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione (CID 7633164) is (5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione.
What is the SMILES notation for (5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione?
The canonical SMILES for (5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione is Cc1ccc(N2C(=O)C[C@]3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C2=O)cc1C.
What is the InChIKey of (5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione?
The InChIKey is DFNFDZCBROLNTF-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-12-6-7-15(8-13(12)2)22-18(24)11-20(19(22)25)10-17(21-28-20)14-4-3-5-16(9-14)23(26)27/h3-9H,10-11H2,1-2H3/t20-/m1/s1.
What are the key properties of (5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione?
(5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione has a molecular weight of 379.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione is sourced from PubChem (CID 7633164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).