5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene

C15H21BrO — CID 63513368

IUPAC5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
SMILESCOc1ccc(C)c2c1CCC(C)(C)CC2Br
InChIInChI=1S/C15H21BrO/c1-10-5-6-13(17-4)11-7-8-15(2,3)9-12(16)14(10)11/h5-6,12H,7-9H2,1-4H3
InChIKeyYDIRMNIVGMKFOD-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.80
Rot. Bonds1

About 5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene

5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene (PubChem CID 63513368) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is 5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene.

Molecular Properties

Compound Name5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
PubChem CID63513368
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
SMILESCOc1ccc(C)c2c1CCC(C)(C)CC2Br
InChIInChI=1S/C15H21BrO/c1-10-5-6-13(17-4)11-7-8-15(2,3)9-12(16)14(10)11/h5-6,12H,7-9H2,1-4H3
InChIKeyYDIRMNIVGMKFOD-UHFFFAOYSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.80
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 5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The IUPAC name of 5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene (CID 63513368) is 5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene.
What is the SMILES notation for 5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The canonical SMILES for 5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene is COc1ccc(C)c2c1CCC(C)(C)CC2Br.
What is the InChIKey of 5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The InChIKey is YDIRMNIVGMKFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO/c1-10-5-6-13(17-4)11-7-8-15(2,3)9-12(16)14(10)11/h5-6,12H,7-9H2,1-4H3.
What are the key properties of 5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene has a molecular weight of 297.24 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene is sourced from PubChem (CID 63513368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).