2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one

C10H12BrNO2 — CID 70313445

IUPAC2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one
SMILESCOC1=CC2C(=O)N(CBr)CC2C=C1
InChIInChI=1S/C10H12BrNO2/c1-14-8-3-2-7-5-12(6-11)10(13)9(7)4-8/h2-4,7,9H,5-6H2,1H3
InChIKeyMOLBXLCYQPLGAL-UHFFFAOYSA-N
MW258.11 g/mol
LogP1.51
Rot. Bonds2

About 2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one

2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one (PubChem CID 70313445) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is 2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one
PubChem CID70313445
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one
SMILESCOC1=CC2C(=O)N(CBr)CC2C=C1
InChIInChI=1S/C10H12BrNO2/c1-14-8-3-2-7-5-12(6-11)10(13)9(7)4-8/h2-4,7,9H,5-6H2,1H3
InChIKeyMOLBXLCYQPLGAL-UHFFFAOYSA-N
XLogP1.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one?
The IUPAC name of 2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one (CID 70313445) is 2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one.
What is the SMILES notation for 2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one?
The canonical SMILES for 2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one is COC1=CC2C(=O)N(CBr)CC2C=C1.
What is the InChIKey of 2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one?
The InChIKey is MOLBXLCYQPLGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-14-8-3-2-7-5-12(6-11)10(13)9(7)4-8/h2-4,7,9H,5-6H2,1H3.
What are the key properties of 2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one?
2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one has a molecular weight of 258.11 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one is sourced from PubChem (CID 70313445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).