2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C12H15Br — CID 167601855

IUPAC2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC1CCCCc2cc(Br)ccc21
InChIInChI=1S/C12H15Br/c1-9-4-2-3-5-10-8-11(13)6-7-12(9)10/h6-9H,2-5H2,1H3
InChIKeySTAXWFLYGHKQGI-UHFFFAOYSA-N
MW239.16 g/mol
LogP4.28
Rot. Bonds

About 2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 167601855) has the molecular formula C12H15Br and a molecular weight of 239.16 g/mol. Its IUPAC name is 2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID167601855
Molecular FormulaC12H15Br
Molecular Weight239.16 g/mol
Exact Mass238.04
IUPAC Name2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC1CCCCc2cc(Br)ccc21
InChIInChI=1S/C12H15Br/c1-9-4-2-3-5-10-8-11(13)6-7-12(9)10/h6-9H,2-5H2,1H3
InChIKeySTAXWFLYGHKQGI-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.16
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene
CID 18469942
(1R)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine
CID 71416765
6-bromo-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 83912581
ethane;5-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 91190032
1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclopropan-1-amine
CID 83693764
(1R)-6-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 96980969
(1S)-5-bromo-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 167334523
5-bromo-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 22349548
6-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde
CID 174249169
5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 168737750
5-bromo-1-deuterio-2,3-dihydroinden-1-amine
CID 172734129
2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile
CID 83693245

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 167601855) is 2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is CC1CCCCc2cc(Br)ccc21.
What is the InChIKey of 2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is STAXWFLYGHKQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br/c1-9-4-2-3-5-10-8-11(13)6-7-12(9)10/h6-9H,2-5H2,1H3.
What are the key properties of 2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 239.16 g/mol, XLogP of 4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 167601855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).