1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene

C13H17BrO2 — CID 79837496

IUPAC1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene
SMILESCOc1ccc(OC)c2c1C(Br)CC2(C)C
InChIInChI=1S/C13H17BrO2/c1-13(2)7-8(14)11-9(15-3)5-6-10(16-4)12(11)13/h5-6,8H,7H2,1-4H3
InChIKeyMGUXUZITSNMWHN-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.82
Rot. Bonds2

About 1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene

1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene (PubChem CID 79837496) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene.

Molecular Properties

Compound Name1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene
PubChem CID79837496
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene
SMILESCOc1ccc(OC)c2c1C(Br)CC2(C)C
InChIInChI=1S/C13H17BrO2/c1-13(2)7-8(14)11-9(15-3)5-6-10(16-4)12(11)13/h5-6,8H,7H2,1-4H3
InChIKeyMGUXUZITSNMWHN-UHFFFAOYSA-N
XLogP3.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,7-dibromo-4-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 79837869
(1S)-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroinden-1-amine
CID 79837934
4-methoxy-3,3,7-trimethyl-1,2-dihydroinden-1-amine
CID 79838026
(1S)-7-chloro-4-methoxy-3,3-dimethyl-1,2-dihydroinden-1-amine
CID 104546591
5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
CID 63513368
(1R)-6-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol
CID 105057506
1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene
CID 79838360
2-(2,6-dimethoxyphenyl)-4,4-dimethylcyclohexan-1-amine
CID 116811362
(1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene
CID 10531635
4-methoxy-2,3-dimethylaniline
CID 11094809
6-bromo-N-ethyl-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroinden-1-amine
CID 105057489
(1R,8R)-3,6-dimethoxytricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene
CID 98162391

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene?
The IUPAC name of 1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene (CID 79837496) is 1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene.
What is the SMILES notation for 1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene?
The canonical SMILES for 1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene is COc1ccc(OC)c2c1C(Br)CC2(C)C.
What is the InChIKey of 1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene?
The InChIKey is MGUXUZITSNMWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-13(2)7-8(14)11-9(15-3)5-6-10(16-4)12(11)13/h5-6,8H,7H2,1-4H3.
What are the key properties of 1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene?
1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene has a molecular weight of 285.18 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroindene is sourced from PubChem (CID 79837496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).