1-methyl-2,3,4,5-tetrahydro-1-benzoborepine

C11H15B — CID 142078378

IUPAC1-methyl-2,3,4,5-tetrahydro-1-benzoborepine
SMILESCB1CCCCc2ccccc21
InChIInChI=1S/C11H15B/c1-12-9-5-4-7-10-6-2-3-8-11(10)12/h2-3,6,8H,4-5,7,9H2,1H3
InChIKeyPPYUBRKSCVEONC-UHFFFAOYSA-N
MW158.05 g/mol
LogP2.35
Rot. Bonds

About 1-methyl-2,3,4,5-tetrahydro-1-benzoborepine

1-methyl-2,3,4,5-tetrahydro-1-benzoborepine (PubChem CID 142078378) has the molecular formula C11H15B and a molecular weight of 158.05 g/mol. Its IUPAC name is 1-methyl-2,3,4,5-tetrahydro-1-benzoborepine.

Molecular Properties

Compound Name1-methyl-2,3,4,5-tetrahydro-1-benzoborepine
PubChem CID142078378
Molecular FormulaC11H15B
Molecular Weight158.05 g/mol
Exact Mass158.13
IUPAC Name1-methyl-2,3,4,5-tetrahydro-1-benzoborepine
SMILESCB1CCCCc2ccccc21
InChIInChI=1S/C11H15B/c1-12-9-5-4-7-10-6-2-3-8-11(10)12/h2-3,6,8H,4-5,7,9H2,1H3
InChIKeyPPYUBRKSCVEONC-UHFFFAOYSA-N
XLogP2.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.05
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-3,4-dihydro-2H-1-benzoborinine
CID 158060039
1,2,3,4-tetrahydronaphthalene
CID 174531863
ethane;6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 143018675
azane;1,2,3,4-tetrahydronaphthalene
CID 22598116
1-propyl-2,3-dihydro-1-benzoborole
CID 135050654
ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 161259233
2,3-dihydro-1H-indene;tetrahydrochloride
CID 175293615
2,3-dihydro-1H-indene;methane
CID 158581717
2,3-dihydro-1H-indene;2-methylpropane
CID 91244867
2,3-dihydro-1H-indene;2,2-dimethylpropane
CID 91306466
acetaldehyde;2,3-dihydro-1H-indene;ethane;1,2,3,4-tetrahydronaphthalene
CID 158377760
bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene
CID 159244193

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,4,5-tetrahydro-1-benzoborepine?
The IUPAC name of 1-methyl-2,3,4,5-tetrahydro-1-benzoborepine (CID 142078378) is 1-methyl-2,3,4,5-tetrahydro-1-benzoborepine.
What is the SMILES notation for 1-methyl-2,3,4,5-tetrahydro-1-benzoborepine?
The canonical SMILES for 1-methyl-2,3,4,5-tetrahydro-1-benzoborepine is CB1CCCCc2ccccc21.
What is the InChIKey of 1-methyl-2,3,4,5-tetrahydro-1-benzoborepine?
The InChIKey is PPYUBRKSCVEONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15B/c1-12-9-5-4-7-10-6-2-3-8-11(10)12/h2-3,6,8H,4-5,7,9H2,1H3.
What are the key properties of 1-methyl-2,3,4,5-tetrahydro-1-benzoborepine?
1-methyl-2,3,4,5-tetrahydro-1-benzoborepine has a molecular weight of 158.05 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,4,5-tetrahydro-1-benzoborepine is sourced from PubChem (CID 142078378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).