2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione

C12H9BrN2O5 — CID 15939488

IUPAC2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione
SMILESO=C(CBr)CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C12H9BrN2O5/c13-6-8(16)3-4-14-11(17)9-2-1-7(15(19)20)5-10(9)12(14)18/h1-2,5H,3-4,6H2
InChIKeyRADFPWHFQSWOLN-UHFFFAOYSA-N
MW341.12 g/mol
LogP1.54
Rot. Bonds5

About 2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione

2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione (PubChem CID 15939488) has the molecular formula C12H9BrN2O5 and a molecular weight of 341.12 g/mol. Its IUPAC name is 2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione
PubChem CID15939488
Molecular FormulaC12H9BrN2O5
Molecular Weight341.12 g/mol
Exact Mass339.97
IUPAC Name2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione
SMILESO=C(CBr)CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C12H9BrN2O5/c13-6-8(16)3-4-14-11(17)9-2-1-7(15(19)20)5-10(9)12(14)18/h1-2,5H,3-4,6H2
InChIKeyRADFPWHFQSWOLN-UHFFFAOYSA-N
XLogP1.54
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559
3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
CID 63040575
N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 17297181
N'-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzohydrazide
CID 17360257
(E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid
CID 62343912

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione (CID 15939488) is 2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione is O=C(CBr)CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione?
The InChIKey is RADFPWHFQSWOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O5/c13-6-8(16)3-4-14-11(17)9-2-1-7(15(19)20)5-10(9)12(14)18/h1-2,5H,3-4,6H2.
What are the key properties of 2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione?
2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione has a molecular weight of 341.12 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 15939488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).