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

C18H12BrN3O5 — CID 1422577

IUPAC(5S)-7-(4-bromophenyl)-4-(4-nitrophenyl)-2-oxa-3,7-diazaspiro[4.4]non-3-ene-6,8-dione
SMILESO=C1C[C@]2(CON=C2c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C18H12BrN3O5/c19-12-3-7-13(8-4-12)21-15(23)9-18(17(21)24)10-27-20-16(18)11-1-5-14(6-2-11)22(25)26/h1-8H,9-10H2/t18-/m1/s1
InChIKeyNEYQMIFWTGXDQM-GOSISDBHSA-N
MW430.21 g/mol
LogP3.04
Rot. Bonds3

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

(5S)-7-(4-bromophenyl)-4-(4-nitrophenyl)-2-oxa-3,7-diazaspiro[4.4]non-3-ene-6,8-dione (PubChem CID 1422577) has the molecular formula C18H12BrN3O5 and a molecular weight of 430.21 g/mol. Its IUPAC name is (5S)-7-(4-bromophenyl)-4-(4-nitrophenyl)-2-oxa-3,7-diazaspiro[4.4]non-3-ene-6,8-dione.

Molecular Properties

Compound Name(5S)-7-(4-bromophenyl)-4-(4-nitrophenyl)-2-oxa-3,7-diazaspiro[4.4]non-3-ene-6,8-dione
PubChem CID1422577
Molecular FormulaC18H12BrN3O5
Molecular Weight430.21 g/mol
Exact Mass429.00
IUPAC Name(5S)-7-(4-bromophenyl)-4-(4-nitrophenyl)-2-oxa-3,7-diazaspiro[4.4]non-3-ene-6,8-dione
SMILESO=C1C[C@]2(CON=C2c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C18H12BrN3O5/c19-12-3-7-13(8-4-12)21-15(23)9-18(17(21)24)10-27-20-16(18)11-1-5-14(6-2-11)22(25)26/h1-8H,9-10H2/t18-/m1/s1
InChIKeyNEYQMIFWTGXDQM-GOSISDBHSA-N
XLogP3.04
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
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

7-(4-bromophenyl)-4-(4-fluorophenyl)-2-oxa-3,7-diazaspiro[4.4]non-3-ene-6,8-dione
CID 3887824
(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
(5R)-3-(4-nitrophenyl)-7-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7480736
(3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557049
1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580735
3-(4-bromophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one
CID 177254345
(3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione
CID 93046484
1-(4-bromophenyl)-5-imino-4-(4-nitrophenyl)imidazol-2-one
CID 15339807
(3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7083340
5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 172553236
1-bromo-4-nitrobenzene;ethane
CID 91498714

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(4-bromophenyl)-4-(4-nitrophenyl)-2-oxa-3,7-diazaspiro[4.4]non-3-ene-6,8-dione?
The IUPAC name of (5S)-7-(4-bromophenyl)-4-(4-nitrophenyl)-2-oxa-3,7-diazaspiro[4.4]non-3-ene-6,8-dione (CID 1422577) is (5S)-7-(4-bromophenyl)-4-(4-nitrophenyl)-2-oxa-3,7-diazaspiro[4.4]non-3-ene-6,8-dione.
What is the SMILES notation for (5S)-7-(4-bromophenyl)-4-(4-nitrophenyl)-2-oxa-3,7-diazaspiro[4.4]non-3-ene-6,8-dione?
The canonical SMILES for (5S)-7-(4-bromophenyl)-4-(4-nitrophenyl)-2-oxa-3,7-diazaspiro[4.4]non-3-ene-6,8-dione is O=C1C[C@]2(CON=C2c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (5S)-7-(4-bromophenyl)-4-(4-nitrophenyl)-2-oxa-3,7-diazaspiro[4.4]non-3-ene-6,8-dione?
The InChIKey is NEYQMIFWTGXDQM-GOSISDBHSA-N. The full InChI is InChI=1S/C18H12BrN3O5/c19-12-3-7-13(8-4-12)21-15(23)9-18(17(21)24)10-27-20-16(18)11-1-5-14(6-2-11)22(25)26/h1-8H,9-10H2/t18-/m1/s1.
What are the key properties of (5S)-7-(4-bromophenyl)-4-(4-nitrophenyl)-2-oxa-3,7-diazaspiro[4.4]non-3-ene-6,8-dione?
(5S)-7-(4-bromophenyl)-4-(4-nitrophenyl)-2-oxa-3,7-diazaspiro[4.4]non-3-ene-6,8-dione has a molecular weight of 430.21 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 (5S)-7-(4-bromophenyl)-4-(4-nitrophenyl)-2-oxa-3,7-diazaspiro[4.4]non-3-ene-6,8-dione is sourced from PubChem (CID 1422577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).