4-bromo-5-nitro-1,3-dihydroindol-2-one

C8H5BrN2O3 — CID 12018807

IUPAC4-bromo-5-nitro-1,3-dihydroindol-2-one
SMILESO=C1Cc2c(ccc([N+](=O)[O-])c2Br)N1
InChIInChI=1S/C8H5BrN2O3/c9-8-4-3-7(12)10-5(4)1-2-6(8)11(13)14/h1-2H,3H2,(H,10,12)
InChIKeyLAEDNJNAOBPJRP-UHFFFAOYSA-N
MW257.04 g/mol
LogP1.85
Rot. Bonds1

About 4-bromo-5-nitro-1,3-dihydroindol-2-one

4-bromo-5-nitro-1,3-dihydroindol-2-one (PubChem CID 12018807) has the molecular formula C8H5BrN2O3 and a molecular weight of 257.04 g/mol. Its IUPAC name is 4-bromo-5-nitro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name4-bromo-5-nitro-1,3-dihydroindol-2-one
PubChem CID12018807
Molecular FormulaC8H5BrN2O3
Molecular Weight257.04 g/mol
Exact Mass255.95
IUPAC Name4-bromo-5-nitro-1,3-dihydroindol-2-one
SMILESO=C1Cc2c(ccc([N+](=O)[O-])c2Br)N1
InChIInChI=1S/C8H5BrN2O3/c9-8-4-3-7(12)10-5(4)1-2-6(8)11(13)14/h1-2H,3H2,(H,10,12)
InChIKeyLAEDNJNAOBPJRP-UHFFFAOYSA-N
XLogP1.85
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.04
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-nitro-1,3-dihydroindol-2-one?
The IUPAC name of 4-bromo-5-nitro-1,3-dihydroindol-2-one (CID 12018807) is 4-bromo-5-nitro-1,3-dihydroindol-2-one.
What is the SMILES notation for 4-bromo-5-nitro-1,3-dihydroindol-2-one?
The canonical SMILES for 4-bromo-5-nitro-1,3-dihydroindol-2-one is O=C1Cc2c(ccc([N+](=O)[O-])c2Br)N1.
What is the InChIKey of 4-bromo-5-nitro-1,3-dihydroindol-2-one?
The InChIKey is LAEDNJNAOBPJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O3/c9-8-4-3-7(12)10-5(4)1-2-6(8)11(13)14/h1-2H,3H2,(H,10,12).
What are the key properties of 4-bromo-5-nitro-1,3-dihydroindol-2-one?
4-bromo-5-nitro-1,3-dihydroindol-2-one has a molecular weight of 257.04 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-nitro-1,3-dihydroindol-2-one is sourced from PubChem (CID 12018807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).