4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene

C21H24Br2O2 — CID 158234236

IUPAC4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene
SMILESCOC1CCc2c(Br)cccc21.COC1CCc2c(CBr)cccc21
InChIInChI=1S/C11H13BrO.C10H11BrO/c1-13-11-6-5-9-8(7-12)3-2-4-10(9)11;1-12-10-6-5-7-8(10)3-2-4-9(7)11/h2-4,11H,5-7H2,1H3;2-4,10H,5-6H2,1H3
InChIKeyGETMSBFXGBXRGZ-UHFFFAOYSA-N
MW468.23 g/mol
LogP6.30
Rot. Bonds3

About 4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene

4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene (PubChem CID 158234236) has the molecular formula C21H24Br2O2 and a molecular weight of 468.23 g/mol. Its IUPAC name is 4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene
PubChem CID158234236
Molecular FormulaC21H24Br2O2
Molecular Weight468.23 g/mol
Exact Mass466.01
IUPAC Name4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene
SMILESCOC1CCc2c(Br)cccc21.COC1CCc2c(CBr)cccc21
InChIInChI=1S/C11H13BrO.C10H11BrO/c1-13-11-6-5-9-8(7-12)3-2-4-10(9)11;1-12-10-6-5-7-8(10)3-2-4-9(7)11/h2-4,11H,5-7H2,1H3;2-4,10H,5-6H2,1H3
InChIKeyGETMSBFXGBXRGZ-UHFFFAOYSA-N
XLogP6.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.23
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene?
The IUPAC name of 4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene (CID 158234236) is 4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene.
What is the SMILES notation for 4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene?
The canonical SMILES for 4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene is COC1CCc2c(Br)cccc21.COC1CCc2c(CBr)cccc21.
What is the InChIKey of 4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene?
The InChIKey is GETMSBFXGBXRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO.C10H11BrO/c1-13-11-6-5-9-8(7-12)3-2-4-10(9)11;1-12-10-6-5-7-8(10)3-2-4-9(7)11/h2-4,11H,5-7H2,1H3;2-4,10H,5-6H2,1H3.
What are the key properties of 4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene?
4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene has a molecular weight of 468.23 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-2,3-dihydro-1H-indene;4-(bromomethyl)-1-methoxy-2,3-dihydro-1H-indene is sourced from PubChem (CID 158234236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).