6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C13H15BrO2 — CID 82024134

IUPAC6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCOc1ccc(C)c2c1CCCC(Br)C2=O
InChIInChI=1S/C13H15BrO2/c1-8-6-7-11(16-2)9-4-3-5-10(14)13(15)12(8)9/h6-7,10H,3-5H2,1-2H3
InChIKeyJWVTUOAVCYEIJM-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.29
Rot. Bonds1

About 6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 82024134) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is 6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID82024134
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Name6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCOc1ccc(C)c2c1CCCC(Br)C2=O
InChIInChI=1S/C13H15BrO2/c1-8-6-7-11(16-2)9-4-3-5-10(14)13(15)12(8)9/h6-7,10H,3-5H2,1-2H3
InChIKeyJWVTUOAVCYEIJM-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one with MolForge

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Related Compounds

4-methoxy-7-methyl-2,3-dihydroinden-1-one
CID 600490
2-bromo-5-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 18941101
7-fluoro-4-methoxy-2,3-dihydroinden-1-one
CID 53486405
5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 62735461
(1R)-6-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 55277803
5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
CID 63513368
4-methoxy-7-methyl-2,3-dihydroisoindol-1-one
CID 130064642
5-methoxy-N,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 22082782
1,8-dichloro-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 104546666
7-iodo-4-methoxy-2,3-dihydroinden-1-one
CID 12969786
2-bromo-4-methoxy-2,3-dihydroinden-1-one
CID 82024143
8-bromo-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62737652

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 82024134) is 6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is COc1ccc(C)c2c1CCCC(Br)C2=O.
What is the InChIKey of 6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is JWVTUOAVCYEIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-8-6-7-11(16-2)9-4-3-5-10(14)13(15)12(8)9/h6-7,10H,3-5H2,1-2H3.
What are the key properties of 6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 283.17 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 82024134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).