(3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione

C18H16BrN3O6 — CID 135035301

IUPAC(3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione
SMILESC=CC1CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2c3cc(Br)ccc3O[C@@]12[N+](=O)[O-]
InChIInChI=1S/C18H16BrN3O6/c1-4-9-8-17(14(23)20(2)16(25)21(3)15(17)24)13-11-7-10(19)5-6-12(11)28-18(9,13)22(26)27/h4-7,9,13H,1,8H2,2-3H3/t9?,13-,18+/m1/s1
InChIKeyUAPYOICHANTHFZ-GERTVRGJSA-N
MW450.25 g/mol
LogP2.14
Rot. Bonds2

About (3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione

(3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione (PubChem CID 135035301) has the molecular formula C18H16BrN3O6 and a molecular weight of 450.25 g/mol. Its IUPAC name is (3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione.

Molecular Properties

Compound Name(3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione
PubChem CID135035301
Molecular FormulaC18H16BrN3O6
Molecular Weight450.25 g/mol
Exact Mass449.02
IUPAC Name(3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione
SMILESC=CC1CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2c3cc(Br)ccc3O[C@@]12[N+](=O)[O-]
InChIInChI=1S/C18H16BrN3O6/c1-4-9-8-17(14(23)20(2)16(25)21(3)15(17)24)13-11-7-10(19)5-6-12(11)28-18(9,13)22(26)27/h4-7,9,13H,1,8H2,2-3H3/t9?,13-,18+/m1/s1
InChIKeyUAPYOICHANTHFZ-GERTVRGJSA-N
XLogP2.14
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile
CID 135035158
(1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one
CID 102507597
(3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione
CID 138983450
(1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene
CID 177479041
3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one
CID 157328479
9-methyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460316
10-(4-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 5060394
(1S,9R)-4-bromo-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 51028964
1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea
CID 11604515
(1S,10S)-16-bromo-4,6-dimethyl-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13(18),14,16-tetraene-3,5-dione
CID 8016011
4-bromo-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 18579298
6-bromo-4'-methylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114715652

Frequently Asked Questions

What is the IUPAC name of (3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione?
The IUPAC name of (3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione (CID 135035301) is (3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione.
What is the SMILES notation for (3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione?
The canonical SMILES for (3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione is C=CC1CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2c3cc(Br)ccc3O[C@@]12[N+](=O)[O-].
What is the InChIKey of (3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione?
The InChIKey is UAPYOICHANTHFZ-GERTVRGJSA-N. The full InChI is InChI=1S/C18H16BrN3O6/c1-4-9-8-17(14(23)20(2)16(25)21(3)15(17)24)13-11-7-10(19)5-6-12(11)28-18(9,13)22(26)27/h4-7,9,13H,1,8H2,2-3H3/t9?,13-,18+/m1/s1.
What are the key properties of (3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione?
(3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione has a molecular weight of 450.25 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione is sourced from PubChem (CID 135035301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).