3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione

C10H10BrNO3 — CID 141185868

IUPAC3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione
SMILESCOCN1C(=O)C(=O)C2(Br)CC=CC=C12
InChIInChI=1S/C10H10BrNO3/c1-15-6-12-7-4-2-3-5-10(7,11)8(13)9(12)14/h2-4H,5-6H2,1H3
InChIKeyMCGNTXLBIQTDIO-UHFFFAOYSA-N
MW272.10 g/mol
LogP0.98
Rot. Bonds2

About 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione

3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione (PubChem CID 141185868) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione.

Molecular Properties

Compound Name3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione
PubChem CID141185868
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione
SMILESCOCN1C(=O)C(=O)C2(Br)CC=CC=C12
InChIInChI=1S/C10H10BrNO3/c1-15-6-12-7-4-2-3-5-10(7,11)8(13)9(12)14/h2-4H,5-6H2,1H3
InChIKeyMCGNTXLBIQTDIO-UHFFFAOYSA-N
XLogP0.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione?
The IUPAC name of 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione (CID 141185868) is 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione.
What is the SMILES notation for 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione?
The canonical SMILES for 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione is COCN1C(=O)C(=O)C2(Br)CC=CC=C12.
What is the InChIKey of 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione?
The InChIKey is MCGNTXLBIQTDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-15-6-12-7-4-2-3-5-10(7,11)8(13)9(12)14/h2-4H,5-6H2,1H3.
What are the key properties of 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione?
3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione has a molecular weight of 272.10 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione is sourced from PubChem (CID 141185868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).