4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine

C5H11BN2O2 — CID 89144758

IUPAC4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine
SMILESCC12COB(OC1)N(N)C2
InChIInChI=1S/C5H11BN2O2/c1-5-2-8(7)6(9-3-5)10-4-5/h2-4,7H2,1H3
InChIKeyUCVZALXFKSLCGP-UHFFFAOYSA-N
MW141.97 g/mol
LogP-0.79
Rot. Bonds

About 4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine

4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine (PubChem CID 89144758) has the molecular formula C5H11BN2O2 and a molecular weight of 141.97 g/mol. Its IUPAC name is 4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine.

Molecular Properties

Compound Name4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine
PubChem CID89144758
Molecular FormulaC5H11BN2O2
Molecular Weight141.97 g/mol
Exact Mass142.09
IUPAC Name4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine
SMILESCC12COB(OC1)N(N)C2
InChIInChI=1S/C5H11BN2O2/c1-5-2-8(7)6(9-3-5)10-4-5/h2-4,7H2,1H3
InChIKeyUCVZALXFKSLCGP-UHFFFAOYSA-N
XLogP-0.79
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.97
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dichloro-2,4,4-trimethyl-1,3-oxazolidine
CID 175443076
3,5,7-trimethyl-1-azatricyclo[3.3.1.13,7]decane
CID 4702161
CID 136671123
CID 136671123
1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 10631011
aziridine-1,2,2-triamine
CID 139945777
2-butan-2-yl-5,5-dimethyl-1,3,2-dioxaborinane
CID 15256202
7-ethyl-4-methyl-1-propyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 10679503
1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane
CID 154717021
4,4,8,8,12,12-hexamethyl-2,6,10-trioxa-13-azatricyclo[7.3.1.05,13]tridecane
CID 11821655
3,4,4,5-tetramethylpiperidin-1-amine
CID 170736717
1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 91623749
(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hydrazine
CID 116987076

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine?
The IUPAC name of 4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine (CID 89144758) is 4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine.
What is the SMILES notation for 4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine?
The canonical SMILES for 4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine is CC12COB(OC1)N(N)C2.
What is the InChIKey of 4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine?
The InChIKey is UCVZALXFKSLCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BN2O2/c1-5-2-8(7)6(9-3-5)10-4-5/h2-4,7H2,1H3.
What are the key properties of 4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine?
4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine has a molecular weight of 141.97 g/mol, XLogP of -0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-dioxa-7-aza-1-borabicyclo[2.2.2]octan-7-amine is sourced from PubChem (CID 89144758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).