4-tert-butyl-1-methyl-4H-borinine

C10H17B — CID 140994055

IUPAC4-tert-butyl-1-methyl-4H-borinine
SMILESCB1C=CC(C(C)(C)C)C=C1
InChIInChI=1S/C10H17B/c1-10(2,3)9-5-7-11(4)8-6-9/h5-9H,1-4H3
InChIKeyUFNMSRWQIZVFQK-UHFFFAOYSA-N
MW148.06 g/mol
LogP2.98
Rot. Bonds

About 4-tert-butyl-1-methyl-4H-borinine

4-tert-butyl-1-methyl-4H-borinine (PubChem CID 140994055) has the molecular formula C10H17B and a molecular weight of 148.06 g/mol. Its IUPAC name is 4-tert-butyl-1-methyl-4H-borinine.

Molecular Properties

Compound Name4-tert-butyl-1-methyl-4H-borinine
PubChem CID140994055
Molecular FormulaC10H17B
Molecular Weight148.06 g/mol
Exact Mass148.14
IUPAC Name4-tert-butyl-1-methyl-4H-borinine
SMILESCB1C=CC(C(C)(C)C)C=C1
InChIInChI=1S/C10H17B/c1-10(2,3)9-5-7-11(4)8-6-9/h5-9H,1-4H3
InChIKeyUFNMSRWQIZVFQK-UHFFFAOYSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.06
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methyl-4H-borinine?
The IUPAC name of 4-tert-butyl-1-methyl-4H-borinine (CID 140994055) is 4-tert-butyl-1-methyl-4H-borinine.
What is the SMILES notation for 4-tert-butyl-1-methyl-4H-borinine?
The canonical SMILES for 4-tert-butyl-1-methyl-4H-borinine is CB1C=CC(C(C)(C)C)C=C1.
What is the InChIKey of 4-tert-butyl-1-methyl-4H-borinine?
The InChIKey is UFNMSRWQIZVFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17B/c1-10(2,3)9-5-7-11(4)8-6-9/h5-9H,1-4H3.
What are the key properties of 4-tert-butyl-1-methyl-4H-borinine?
4-tert-butyl-1-methyl-4H-borinine has a molecular weight of 148.06 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methyl-4H-borinine is sourced from PubChem (CID 140994055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).