4-bromo-5-methyl-1,2,5,6-tetrahydrocyclobuta[a]naphthalene

C13H13Br — CID 155029243

IUPAC4-bromo-5-methyl-1,2,5,6-tetrahydrocyclobuta[a]naphthalene
SMILESCC1CC=Cc2c3c(cc(Br)c21)CC3
InChIInChI=1S/C13H13Br/c1-8-3-2-4-11-10-6-5-9(10)7-12(14)13(8)11/h2,4,7-8H,3,5-6H2,1H3
InChIKeyKWOCENXVSGVLCM-UHFFFAOYSA-N
MW249.15 g/mol
LogP4.07
Rot. Bonds

About 4-bromo-5-methyl-1,2,5,6-tetrahydrocyclobuta[a]naphthalene

4-bromo-5-methyl-1,2,5,6-tetrahydrocyclobuta[a]naphthalene (PubChem CID 155029243) has the molecular formula C13H13Br and a molecular weight of 249.15 g/mol. Its IUPAC name is 4-bromo-5-methyl-1,2,5,6-tetrahydrocyclobuta[a]naphthalene.

Molecular Properties

Compound Name4-bromo-5-methyl-1,2,5,6-tetrahydrocyclobuta[a]naphthalene
PubChem CID155029243
Molecular FormulaC13H13Br
Molecular Weight249.15 g/mol
Exact Mass248.02
IUPAC Name4-bromo-5-methyl-1,2,5,6-tetrahydrocyclobuta[a]naphthalene
SMILESCC1CC=Cc2c3c(cc(Br)c21)CC3
InChIInChI=1S/C13H13Br/c1-8-3-2-4-11-10-6-5-9(10)7-12(14)13(8)11/h2,4,7-8H,3,5-6H2,1H3
InChIKeyKWOCENXVSGVLCM-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 129171886
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4-methyl-10-phenyl-3,4-dihydroanthracen-9-amine
CID 166956954
17-[10-(3-bicyclo[4.2.0]octa-1(6),2-dienyl)-1-methyl-1,2-dihydroanthracen-9-yl]-13-thiapentacyclo[10.7.0.02,9.05,8.014,19]nonadeca-1(12),2(9),3,5(8),10,14(19),15,17-octaene
CID 146670216
4-methyl-9-phenyl-3,4-dihydroacridine
CID 156562433
(6R)-2-bromo-6-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 163656047
3,7-dimethyl-6,7-dihydro-1-benzothiophene
CID 142881459
1-(6-methyl-6,7-dihydrodibenzofuran-2-yl)ethanamine
CID 170789211
2-(bromomethyl)tricyclo[6.2.0.03,6]deca-1(8),2,6-triene
CID 12507989
1-methyl-10-[4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-7,9-diphenyl-1,2-dihydroanthracene
CID 91043371
2-bromo-6-tert-butylcyclohexa-1,3-diene
CID 90391345
19-methyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16-octaene
CID 163622526

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-1,2,5,6-tetrahydrocyclobuta[a]naphthalene?
The IUPAC name of 4-bromo-5-methyl-1,2,5,6-tetrahydrocyclobuta[a]naphthalene (CID 155029243) is 4-bromo-5-methyl-1,2,5,6-tetrahydrocyclobuta[a]naphthalene.
What is the SMILES notation for 4-bromo-5-methyl-1,2,5,6-tetrahydrocyclobuta[a]naphthalene?
The canonical SMILES for 4-bromo-5-methyl-1,2,5,6-tetrahydrocyclobuta[a]naphthalene is CC1CC=Cc2c3c(cc(Br)c21)CC3.
What is the InChIKey of 4-bromo-5-methyl-1,2,5,6-tetrahydrocyclobuta[a]naphthalene?
The InChIKey is KWOCENXVSGVLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br/c1-8-3-2-4-11-10-6-5-9(10)7-12(14)13(8)11/h2,4,7-8H,3,5-6H2,1H3.
What are the key properties of 4-bromo-5-methyl-1,2,5,6-tetrahydrocyclobuta[a]naphthalene?
4-bromo-5-methyl-1,2,5,6-tetrahydrocyclobuta[a]naphthalene has a molecular weight of 249.15 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-1,2,5,6-tetrahydrocyclobuta[a]naphthalene is sourced from PubChem (CID 155029243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).