5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C14H18BrClO2 — CID 55223851

IUPAC5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCOc1cc(Cl)c2c(c1OC)C(Br)CC(C)CC2
InChIInChI=1S/C14H18BrClO2/c1-8-4-5-9-11(16)7-12(17-2)14(18-3)13(9)10(15)6-8/h7-8,10H,4-6H2,1-3H3
InChIKeyRTMZFCMRMATDFQ-UHFFFAOYSA-N
MW333.65 g/mol
LogP4.77
Rot. Bonds2

About 5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 55223851) has the molecular formula C14H18BrClO2 and a molecular weight of 333.65 g/mol. Its IUPAC name is 5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID55223851
Molecular FormulaC14H18BrClO2
Molecular Weight333.65 g/mol
Exact Mass332.02
IUPAC Name5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCOc1cc(Cl)c2c(c1OC)C(Br)CC(C)CC2
InChIInChI=1S/C14H18BrClO2/c1-8-4-5-9-11(16)7-12(17-2)14(18-3)13(9)10(15)6-8/h7-8,10H,4-6H2,1-3H3
InChIKeyRTMZFCMRMATDFQ-UHFFFAOYSA-N
XLogP4.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.65
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 55223851) is 5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is COc1cc(Cl)c2c(c1OC)C(Br)CC(C)CC2.
What is the InChIKey of 5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is RTMZFCMRMATDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO2/c1-8-4-5-9-11(16)7-12(17-2)14(18-3)13(9)10(15)6-8/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 333.65 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 55223851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).