(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).