8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C18H8BrNO6 — CID 164906713

IUPAC8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(Oc3ccc(Br)cc3[N+](=O)[O-])c3cccc1c23
InChIInChI=1S/C18H8BrNO6/c19-9-4-6-15(13(8-9)20(23)24)25-14-7-5-12-16-10(14)2-1-3-11(16)17(21)26-18(12)22/h1-8H
InChIKeyGFKFGQAORRHNED-UHFFFAOYSA-N
MW414.17 g/mol
LogP4.61
Rot. Bonds3

About 8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 164906713) has the molecular formula C18H8BrNO6 and a molecular weight of 414.17 g/mol. Its IUPAC name is 8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID164906713
Molecular FormulaC18H8BrNO6
Molecular Weight414.17 g/mol
Exact Mass412.95
IUPAC Name8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(Oc3ccc(Br)cc3[N+](=O)[O-])c3cccc1c23
InChIInChI=1S/C18H8BrNO6/c19-9-4-6-15(13(8-9)20(23)24)25-14-7-5-12-16-10(14)2-1-3-11(16)17(21)26-18(12)22/h1-8H
InChIKeyGFKFGQAORRHNED-UHFFFAOYSA-N
XLogP4.61
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.17
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 542711
8-[2-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 4303036
8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 14746005
2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione
CID 118670345
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071
2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione
CID 19577362
[2-(4-bromo-2-nitrophenoxy)phenyl]methanamine
CID 65431306
2-(4-bromo-2-nitrophenoxy)-6-chlorobenzaldehyde
CID 65431300
21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 138728383
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836
1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone
CID 65431859

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 164906713) is 8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.
What is the SMILES notation for 8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is O=C1OC(=O)c2ccc(Oc3ccc(Br)cc3[N+](=O)[O-])c3cccc1c23.
What is the InChIKey of 8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is GFKFGQAORRHNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8BrNO6/c19-9-4-6-15(13(8-9)20(23)24)25-14-7-5-12-16-10(14)2-1-3-11(16)17(21)26-18(12)22/h1-8H.
What are the key properties of 8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 414.17 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 164906713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).