methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

C12H9BrN2O6 — CID 81091183

IUPACmethyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCOC(=O)C(Br)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C12H9BrN2O6/c1-21-12(18)7(13)5-14-10(16)6-3-2-4-8(15(19)20)9(6)11(14)17/h2-4,7H,5H2,1H3
InChIKeyGBEMDPNPTOQENX-UHFFFAOYSA-N
MW357.12 g/mol
LogP1.13
Rot. Bonds4

About methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 81091183) has the molecular formula C12H9BrN2O6 and a molecular weight of 357.12 g/mol. Its IUPAC name is methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID81091183
Molecular FormulaC12H9BrN2O6
Molecular Weight357.12 g/mol
Exact Mass355.96
IUPAC Namemethyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCOC(=O)C(Br)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C12H9BrN2O6/c1-21-12(18)7(13)5-14-10(16)6-3-2-4-8(15(19)20)9(6)11(14)17/h2-4,7H,5H2,1H3
InChIKeyGBEMDPNPTOQENX-UHFFFAOYSA-N
XLogP1.13
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.12
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}

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Related Compounds

2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione
CID 18070718
2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione
CID 78912076
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate
CID 4858491
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8882023
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522290
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 81091183) is methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is COC(=O)C(Br)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is GBEMDPNPTOQENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O6/c1-21-12(18)7(13)5-14-10(16)6-3-2-4-8(15(19)20)9(6)11(14)17/h2-4,7H,5H2,1H3.
What are the key properties of methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 357.12 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 81091183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).