1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene

C12H14Br2O — CID 79837869

IUPAC1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene
SMILESCOc1ccc(Br)c2c1C(C)(C)CC2Br
InChIInChI=1S/C12H14Br2O/c1-12(2)6-8(14)10-7(13)4-5-9(15-3)11(10)12/h4-5,8H,6H2,1-3H3
InChIKeyNHLKMPVRUBYVDC-UHFFFAOYSA-N
MW334.05 g/mol
LogP4.57
Rot. Bonds1

About 1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene

1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene (PubChem CID 79837869) has the molecular formula C12H14Br2O and a molecular weight of 334.05 g/mol. Its IUPAC name is 1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene.

Molecular Properties

Compound Name1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene
PubChem CID79837869
Molecular FormulaC12H14Br2O
Molecular Weight334.05 g/mol
Exact Mass331.94
IUPAC Name1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene
SMILESCOc1ccc(Br)c2c1C(C)(C)CC2Br
InChIInChI=1S/C12H14Br2O/c1-12(2)6-8(14)10-7(13)4-5-9(15-3)11(10)12/h4-5,8H,6H2,1-3H3
InChIKeyNHLKMPVRUBYVDC-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.05
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene?
The IUPAC name of 1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene (CID 79837869) is 1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene.
What is the SMILES notation for 1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene?
The canonical SMILES for 1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene is COc1ccc(Br)c2c1C(C)(C)CC2Br.
What is the InChIKey of 1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene?
The InChIKey is NHLKMPVRUBYVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O/c1-12(2)6-8(14)10-7(13)4-5-9(15-3)11(10)12/h4-5,8H,6H2,1-3H3.
What are the key properties of 1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene?
1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene has a molecular weight of 334.05 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene is sourced from PubChem (CID 79837869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).