6-bromo-3-chloro-9-methyl-7-methylidene-8,9-dihydrobenzo[7]annulene

C13H12BrCl — CID 142251839

IUPAC6-bromo-3-chloro-9-methyl-7-methylidene-8,9-dihydrobenzo[7]annulene
SMILESC=C1CC(C)c2ccc(Cl)cc2C=C1Br
InChIInChI=1S/C13H12BrCl/c1-8-5-9(2)13(14)7-10-6-11(15)3-4-12(8)10/h3-4,6-8H,2,5H2,1H3
InChIKeySMNBOOJYMXVXFZ-UHFFFAOYSA-N
MW283.60 g/mol
LogP5.14
Rot. Bonds

About 6-bromo-3-chloro-9-methyl-7-methylidene-8,9-dihydrobenzo[7]annulene

6-bromo-3-chloro-9-methyl-7-methylidene-8,9-dihydrobenzo[7]annulene (PubChem CID 142251839) has the molecular formula C13H12BrCl and a molecular weight of 283.60 g/mol. Its IUPAC name is 6-bromo-3-chloro-9-methyl-7-methylidene-8,9-dihydrobenzo[7]annulene.

Molecular Properties

Compound Name6-bromo-3-chloro-9-methyl-7-methylidene-8,9-dihydrobenzo[7]annulene
PubChem CID142251839
Molecular FormulaC13H12BrCl
Molecular Weight283.60 g/mol
Exact Mass281.98
IUPAC Name6-bromo-3-chloro-9-methyl-7-methylidene-8,9-dihydrobenzo[7]annulene
SMILESC=C1CC(C)c2ccc(Cl)cc2C=C1Br
InChIInChI=1S/C13H12BrCl/c1-8-5-9(2)13(14)7-10-6-11(15)3-4-12(8)10/h3-4,6-8H,2,5H2,1H3
InChIKeySMNBOOJYMXVXFZ-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-9-methyl-7-methylidene-8,9-dihydrobenzo[7]annulene?
The IUPAC name of 6-bromo-3-chloro-9-methyl-7-methylidene-8,9-dihydrobenzo[7]annulene (CID 142251839) is 6-bromo-3-chloro-9-methyl-7-methylidene-8,9-dihydrobenzo[7]annulene.
What is the SMILES notation for 6-bromo-3-chloro-9-methyl-7-methylidene-8,9-dihydrobenzo[7]annulene?
The canonical SMILES for 6-bromo-3-chloro-9-methyl-7-methylidene-8,9-dihydrobenzo[7]annulene is C=C1CC(C)c2ccc(Cl)cc2C=C1Br.
What is the InChIKey of 6-bromo-3-chloro-9-methyl-7-methylidene-8,9-dihydrobenzo[7]annulene?
The InChIKey is SMNBOOJYMXVXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl/c1-8-5-9(2)13(14)7-10-6-11(15)3-4-12(8)10/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 6-bromo-3-chloro-9-methyl-7-methylidene-8,9-dihydrobenzo[7]annulene?
6-bromo-3-chloro-9-methyl-7-methylidene-8,9-dihydrobenzo[7]annulene has a molecular weight of 283.60 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-chloro-9-methyl-7-methylidene-8,9-dihydrobenzo[7]annulene is sourced from PubChem (CID 142251839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).