2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane

C8H14BNO2 — CID 102306664

IUPAC2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane
SMILESC=CC(=C)B1OCCNCCO1
InChIInChI=1S/C8H14BNO2/c1-3-8(2)9-11-6-4-10-5-7-12-9/h3,10H,1-2,4-7H2
InChIKeyMFCSQVKJPDRNQM-UHFFFAOYSA-N
MW167.02 g/mol
LogP0.39
Rot. Bonds2

About 2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane

2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane (PubChem CID 102306664) has the molecular formula C8H14BNO2 and a molecular weight of 167.02 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane
PubChem CID102306664
Molecular FormulaC8H14BNO2
Molecular Weight167.02 g/mol
Exact Mass167.11
IUPAC Name2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane
SMILESC=CC(=C)B1OCCNCCO1
InChIInChI=1S/C8H14BNO2/c1-3-8(2)9-11-6-4-10-5-7-12-9/h3,10H,1-2,4-7H2
InChIKeyMFCSQVKJPDRNQM-UHFFFAOYSA-N
XLogP0.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.02
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol
CID 71485568
2-methyl-1,3,6,2-dioxazaborocane
CID 20769568
formic acid;morpholine
CID 13094120
ethene;morpholine
CID 161116675
but-1-ene;morpholine
CID 160896627
benzene;formic acid;morpholine
CID 158324821
piperazine;prop-2-enamide
CID 18915240
prop-2-enoic acid;pyrrolidine
CID 159655910
ethenol;1,4-oxazepan-6-one
CID 176948129
morpholine;prop-2-enoic acid;styrene
CID 6455850
aziridine;oxirane
CID 131637743
morpholine;piperazine
CID 22665942

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane?
The IUPAC name of 2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane (CID 102306664) is 2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane?
The canonical SMILES for 2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane is C=CC(=C)B1OCCNCCO1.
What is the InChIKey of 2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane?
The InChIKey is MFCSQVKJPDRNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BNO2/c1-3-8(2)9-11-6-4-10-5-7-12-9/h3,10H,1-2,4-7H2.
What are the key properties of 2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane?
2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane has a molecular weight of 167.02 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 102306664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).