6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C11H10BrClO — CID 82024126

IUPAC6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESO=C1c2cc(Cl)ccc2CCCC1Br
InChIInChI=1S/C11H10BrClO/c12-10-3-1-2-7-4-5-8(13)6-9(7)11(10)14/h4-6,10H,1-3H2
InChIKeyDYGSFNXYQWYEIJ-UHFFFAOYSA-N
MW273.56 g/mol
LogP3.62
Rot. Bonds

About 6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 82024126) has the molecular formula C11H10BrClO and a molecular weight of 273.56 g/mol. Its IUPAC name is 6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID82024126
Molecular FormulaC11H10BrClO
Molecular Weight273.56 g/mol
Exact Mass271.96
IUPAC Name6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESO=C1c2cc(Cl)ccc2CCCC1Br
InChIInChI=1S/C11H10BrClO/c12-10-3-1-2-7-4-5-8(13)6-9(7)11(10)14/h4-6,10H,1-3H2
InChIKeyDYGSFNXYQWYEIJ-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 22000390
4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
CID 70250695
(2R)-2-bromo-5-chloro-2,3-dihydroinden-1-one
CID 177207093
3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 54217358
(2S)-6-chloro-2-(4-chlorophenyl)-2,3-dihydroinden-1-one
CID 125481365
3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one
CID 162419082
7-chloro-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 166610621
5,13-dichlorotricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 46177135
2-bromo-6-fluoro-2,3-dihydroinden-1-one
CID 11031642
(2S)-2-benzyl-6-chloro-2,3-dihydroinden-1-one
CID 125481885
3-chloro-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one
CID 91239869
6-bromo-5-oxo-7,8-dihydro-6H-naphthalene-2-carbaldehyde
CID 87174399

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 82024126) is 6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is O=C1c2cc(Cl)ccc2CCCC1Br.
What is the InChIKey of 6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is DYGSFNXYQWYEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClO/c12-10-3-1-2-7-4-5-8(13)6-9(7)11(10)14/h4-6,10H,1-3H2.
What are the key properties of 6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 273.56 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 82024126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).