1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

C7H9BBrNO4 — CID 130067298

IUPAC1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESC=C(Br)[B-]12OC(=O)C[N+]1(C)CC(=O)O2
InChIInChI=1S/C7H9BBrNO4/c1-5(9)8-10(2,3-6(11)13-8)4-7(12)14-8/h1,3-4H2,2H3
InChIKeyOJIJVRBUHXUCEN-UHFFFAOYSA-N
MW261.87 g/mol
LogP-0.07
Rot. Bonds1

About 1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (PubChem CID 130067298) has the molecular formula C7H9BBrNO4 and a molecular weight of 261.87 g/mol. Its IUPAC name is 1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.

Molecular Properties

Compound Name1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
PubChem CID130067298
Molecular FormulaC7H9BBrNO4
Molecular Weight261.87 g/mol
Exact Mass260.98
IUPAC Name1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESC=C(Br)[B-]12OC(=O)C[N+]1(C)CC(=O)O2
InChIInChI=1S/C7H9BBrNO4/c1-5(9)8-10(2,3-6(11)13-8)4-7(12)14-8/h1,3-4H2,2H3
InChIKeyOJIJVRBUHXUCEN-UHFFFAOYSA-N
XLogP-0.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.87
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-[(1E,3Z)-penta-1,3-dienyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 159866882
1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 158429979
1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 158429980
1,5-dimethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;ethane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 158569149
1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 71503694
4-(1-bromoethenyl)oxetan-2-one
CID 12063894
methane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 157354899
2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione
CID 142771087
CID 161085985
CID 161085985
oxiran-2-one;propanoic acid
CID 175762754
(5S)-3-(2-bromoprop-2-enyl)-5-methylimidazolidine-2,4-dione
CID 130621805
sodium;2-methylprop-2-enoate;oxetan-2-one
CID 174930235

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The IUPAC name of 1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (CID 130067298) is 1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.
What is the SMILES notation for 1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The canonical SMILES for 1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is C=C(Br)[B-]12OC(=O)C[N+]1(C)CC(=O)O2.
What is the InChIKey of 1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The InChIKey is OJIJVRBUHXUCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BBrNO4/c1-5(9)8-10(2,3-6(11)13-8)4-7(12)14-8/h1,3-4H2,2H3.
What are the key properties of 1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione has a molecular weight of 261.87 g/mol, XLogP of -0.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethenyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is sourced from PubChem (CID 130067298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).