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

C18H12ClN3O5 — CID 7480104

IUPAC(5S)-7-(4-chlorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
SMILESO=C1C[C@@]2(CC(c3ccc([N+](=O)[O-])cc3)=NO2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN3O5/c19-12-3-7-13(8-4-12)21-16(23)10-18(17(21)24)9-15(20-27-18)11-1-5-14(6-2-11)22(25)26/h1-8H,9-10H2/t18-/m0/s1
InChIKeyUVUQKZDKQFBQER-SFHVURJKSA-N
MW385.76 g/mol
LogP3.07
Rot. Bonds3

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

(5S)-7-(4-chlorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione (PubChem CID 7480104) has the molecular formula C18H12ClN3O5 and a molecular weight of 385.76 g/mol. Its IUPAC name is (5S)-7-(4-chlorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione.

Molecular Properties

Compound Name(5S)-7-(4-chlorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
PubChem CID7480104
Molecular FormulaC18H12ClN3O5
Molecular Weight385.76 g/mol
Exact Mass385.05
IUPAC Name(5S)-7-(4-chlorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
SMILESO=C1C[C@@]2(CC(c3ccc([N+](=O)[O-])cc3)=NO2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN3O5/c19-12-3-7-13(8-4-12)21-16(23)10-18(17(21)24)9-15(20-27-18)11-1-5-14(6-2-11)22(25)26/h1-8H,9-10H2/t18-/m0/s1
InChIKeyUVUQKZDKQFBQER-SFHVURJKSA-N
XLogP3.07
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.76
LogP ≤ 53.07
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

7-(4-fluorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 3841311
(5R)-3-(4-nitrophenyl)-7-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7480736
7-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 4870628
7-(3,5-dichlorophenyl)-3-(4-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 14938698
(5R)-7-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7481646
(5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7633164
7-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 4899988
(5R)-3-(2,4-dichlorophenyl)-7-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7481590
(5S)-3-(2,4-dichlorophenyl)-7-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7481591
(5S)-7-(4-bromophenyl)-4-(4-nitrophenyl)-2-oxa-3,7-diazaspiro[4.4]non-3-ene-6,8-dione
CID 1422577
7-(3-chlorophenyl)-3-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 15176093
10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 46197195

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(4-chlorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione?
The IUPAC name of (5S)-7-(4-chlorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione (CID 7480104) is (5S)-7-(4-chlorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione.
What is the SMILES notation for (5S)-7-(4-chlorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione?
The canonical SMILES for (5S)-7-(4-chlorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione is O=C1C[C@@]2(CC(c3ccc([N+](=O)[O-])cc3)=NO2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (5S)-7-(4-chlorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione?
The InChIKey is UVUQKZDKQFBQER-SFHVURJKSA-N. The full InChI is InChI=1S/C18H12ClN3O5/c19-12-3-7-13(8-4-12)21-16(23)10-18(17(21)24)9-15(20-27-18)11-1-5-14(6-2-11)22(25)26/h1-8H,9-10H2/t18-/m0/s1.
What are the key properties of (5S)-7-(4-chlorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione?
(5S)-7-(4-chlorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione has a molecular weight of 385.76 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(4-chlorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione is sourced from PubChem (CID 7480104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).