(5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate

C18H12BrFN2O6 — CID 55375395

IUPAC(5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H12BrFN2O6/c19-10-3-5-12-13(8-10)18(25)21(17(12)24)7-1-2-16(23)28-15-9-11(20)4-6-14(15)22(26)27/h3-6,8-9H,1-2,7H2
InChIKeyQVXMSXYGMWRVSU-UHFFFAOYSA-N
MW451.20 g/mol
LogP3.48
Rot. Bonds6

About (5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate

(5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 55375395) has the molecular formula C18H12BrFN2O6 and a molecular weight of 451.20 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID55375395
Molecular FormulaC18H12BrFN2O6
Molecular Weight451.20 g/mol
Exact Mass449.99
IUPAC Name(5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H12BrFN2O6/c19-10-3-5-12-13(8-10)18(25)21(17(12)24)7-1-2-16(23)28-15-9-11(20)4-6-14(15)22(26)27/h3-6,8-9H,1-2,7H2
InChIKeyQVXMSXYGMWRVSU-UHFFFAOYSA-N
XLogP3.48
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.20
LogP ≤ 53.48
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate
CID 2072660
1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate
CID 91712671
2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione
CID 146674070
dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate
CID 157050689
(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 1303817
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide
CID 62667369
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(2-methyl-4-nitrophenoxy)acetate
CID 2072570
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 21001793
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 55375205
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 55422896

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate (CID 55375395) is (5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate is O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Oc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is QVXMSXYGMWRVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN2O6/c19-10-3-5-12-13(8-10)18(25)21(17(12)24)7-1-2-16(23)28-15-9-11(20)4-6-14(15)22(26)27/h3-6,8-9H,1-2,7H2.
What are the key properties of (5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
(5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 451.20 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 55375395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).