methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate

C12H9BrN2O6 — CID 81091282

IUPACmethyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H9BrN2O6/c1-21-12(18)8(13)5-14-9-3-2-6(15(19)20)4-7(9)10(16)11(14)17/h2-4,8H,5H2,1H3
InChIKeyIOVPROWYYVCIFH-UHFFFAOYSA-N
MW357.12 g/mol
LogP1.06
Rot. Bonds4

About methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate

methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate (PubChem CID 81091282) has the molecular formula C12H9BrN2O6 and a molecular weight of 357.12 g/mol. Its IUPAC name is methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
PubChem CID81091282
Molecular FormulaC12H9BrN2O6
Molecular Weight357.12 g/mol
Exact Mass355.96
IUPAC Namemethyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H9BrN2O6/c1-21-12(18)8(13)5-14-9-3-2-6(15(19)20)4-7(9)10(16)11(14)17/h2-4,8H,5H2,1H3
InChIKeyIOVPROWYYVCIFH-UHFFFAOYSA-N
XLogP1.06
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 ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid
CID 82771259
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
CID 114472761
N-(2-hydroxyethyl)-2-(5-nitro-2,3-dioxoindol-1-yl)acetamide
CID 43509702
1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
CID 102461701
methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate
CID 81092389
5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
CID 61387358
methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 81091183
1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione
CID 103071868
ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate
CID 3541452
1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
CID 115967732
5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
CID 43197084

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate (CID 81091282) is methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate is COC(=O)C(Br)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate?
The InChIKey is IOVPROWYYVCIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O6/c1-21-12(18)8(13)5-14-9-3-2-6(15(19)20)4-7(9)10(16)11(14)17/h2-4,8H,5H2,1H3.
What are the key properties of methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate?
methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate has a molecular weight of 357.12 g/mol, XLogP of 1.06, 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-(5-nitro-2,3-dioxoindol-1-yl)propanoate is sourced from PubChem (CID 81091282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).