3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate

C20H17BrN2O7 — CID 2072660

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate
SMILESCc1cc(OCC(=O)OCCCN2C(=O)c3ccc(Br)cc3C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H17BrN2O7/c1-12-9-14(4-6-17(12)23(27)28)30-11-18(24)29-8-2-7-22-19(25)15-5-3-13(21)10-16(15)20(22)26/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyYXSZVCPEKLZFMU-UHFFFAOYSA-N
MW477.27 g/mol
LogP3.27
Rot. Bonds8

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate

3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate (PubChem CID 2072660) has the molecular formula C20H17BrN2O7 and a molecular weight of 477.27 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate
PubChem CID2072660
Molecular FormulaC20H17BrN2O7
Molecular Weight477.27 g/mol
Exact Mass476.02
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate
SMILESCc1cc(OCC(=O)OCCCN2C(=O)c3ccc(Br)cc3C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H17BrN2O7/c1-12-9-14(4-6-17(12)23(27)28)30-11-18(24)29-8-2-7-22-19(25)15-5-3-13(21)10-16(15)20(22)26/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyYXSZVCPEKLZFMU-UHFFFAOYSA-N
XLogP3.27
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate with MolForge

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

Launch Full Analysis

Related Compounds

3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(2-methyl-4-nitrophenoxy)acetate
CID 2072570
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate
CID 19180715
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate
CID 19180722
(4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate
CID 1406967
[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium
CID 91136842
(5-fluoro-2-nitrophenyl) 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 55375395
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206107
3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
CID 70470124
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate
CID 19221375
3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate
CID 2264146
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 27447917
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate (CID 2072660) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate is Cc1cc(OCC(=O)OCCCN2C(=O)c3ccc(Br)cc3C2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate?
The InChIKey is YXSZVCPEKLZFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O7/c1-12-9-14(4-6-17(12)23(27)28)30-11-18(24)29-8-2-7-22-19(25)15-5-3-13(21)10-16(15)20(22)26/h3-6,9-10H,2,7-8,11H2,1H3.
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate?
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate has a molecular weight of 477.27 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate is sourced from PubChem (CID 2072660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).