4,6-dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene

C13H18BNO3 — CID 58663844

IUPAC4,6-dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene
SMILESCc1cc(C)c2c(c1)CN1CCOB(OCC1)O2
InChIInChI=1S/C13H18BNO3/c1-10-7-11(2)13-12(8-10)9-15-3-5-16-14(18-13)17-6-4-15/h7-8H,3-6,9H2,1-2H3
InChIKeyMDFFPOWBSCJZNN-UHFFFAOYSA-N
MW247.10 g/mol
LogP1.53
Rot. Bonds

About 4,6-dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene

4,6-dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene (PubChem CID 58663844) has the molecular formula C13H18BNO3 and a molecular weight of 247.10 g/mol. Its IUPAC name is 4,6-dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene.

Molecular Properties

Compound Name4,6-dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene
PubChem CID58663844
Molecular FormulaC13H18BNO3
Molecular Weight247.10 g/mol
Exact Mass247.14
IUPAC Name4,6-dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene
SMILESCc1cc(C)c2c(c1)CN1CCOB(OCC1)O2
InChIInChI=1S/C13H18BNO3/c1-10-7-11(2)13-12(8-10)9-15-3-5-16-14(18-13)17-6-4-15/h7-8H,3-6,9H2,1-2H3
InChIKeyMDFFPOWBSCJZNN-UHFFFAOYSA-N
XLogP1.53
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.10
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,6-dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene?
The IUPAC name of 4,6-dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene (CID 58663844) is 4,6-dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene.
What is the SMILES notation for 4,6-dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene?
The canonical SMILES for 4,6-dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene is Cc1cc(C)c2c(c1)CN1CCOB(OCC1)O2.
What is the InChIKey of 4,6-dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene?
The InChIKey is MDFFPOWBSCJZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO3/c1-10-7-11(2)13-12(8-10)9-15-3-5-16-14(18-13)17-6-4-15/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 4,6-dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene?
4,6-dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene has a molecular weight of 247.10 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2,13,14-trioxa-10-aza-1-boratricyclo[8.3.3.03,8]hexadeca-3,5,7-triene is sourced from PubChem (CID 58663844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).