4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C14H17BrO2 — CID 65434931

IUPAC4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCOc1cc(C)c(Br)c2c1CCC(C)CC2=O
InChIInChI=1S/C14H17BrO2/c1-8-4-5-10-12(17-3)7-9(2)14(15)13(10)11(16)6-8/h7-8H,4-6H2,1-3H3
InChIKeyUNBIVIFAPKEVMY-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.92
Rot. Bonds1

About 4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 65434931) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID65434931
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCOc1cc(C)c(Br)c2c1CCC(C)CC2=O
InChIInChI=1S/C14H17BrO2/c1-8-4-5-10-12(17-3)7-9(2)14(15)13(10)11(16)6-8/h7-8H,4-6H2,1-3H3
InChIKeyUNBIVIFAPKEVMY-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one with MolForge

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Related Compounds

4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 65433004
1,4-dibromo-7-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 63513697
3,5-dimethylcyclohept-2-en-1-one
CID 170694473
5-methoxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 11355962
6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol
CID 65433390
6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine
CID 65433778
6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 82158675
6-methoxy-8,9-dimethyl-4,5-dihydro-2-benzazepine-1,3-dione
CID 82159073
4-methoxy-7-methyl-5,6,7,8-tetrahydronaphthalene-1-carbaldehyde
CID 135008237
9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one
CID 11243134
4-methoxy-7-methyl-2,3-dihydroinden-1-one
CID 600490
6-(methoxymethoxy)-3,8-dimethyl-5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one
CID 11346437

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 65434931) is 4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is COc1cc(C)c(Br)c2c1CCC(C)CC2=O.
What is the InChIKey of 4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is UNBIVIFAPKEVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-8-4-5-10-12(17-3)7-9(2)14(15)13(10)11(16)6-8/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 297.19 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 65434931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).