(1,3-dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide

C10H17BN2O4 — CID 135057779

IUPAC(1,3-dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide
SMILESCOC(=O)C([BH2-]c1n(C)cc[n+]1C)C(=O)OC
InChIInChI=1S/C10H17BN2O4/c1-12-5-6-13(2)10(12)11-7(8(14)16-3)9(15)17-4/h5-7H,11H2,1-4H3
InChIKeyGXXPAAYEFOSLKQ-UHFFFAOYSA-N
MW240.07 g/mol
LogP-2.22
Rot. Bonds4

About (1,3-dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide

(1,3-dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide (PubChem CID 135057779) has the molecular formula C10H17BN2O4 and a molecular weight of 240.07 g/mol. Its IUPAC name is (1,3-dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide.

Molecular Properties

Compound Name(1,3-dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide
PubChem CID135057779
Molecular FormulaC10H17BN2O4
Molecular Weight240.07 g/mol
Exact Mass240.13
IUPAC Name(1,3-dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide
SMILESCOC(=O)C([BH2-]c1n(C)cc[n+]1C)C(=O)OC
InChIInChI=1S/C10H17BN2O4/c1-12-5-6-13(2)10(12)11-7(8(14)16-3)9(15)17-4/h5-7H,11H2,1-4H3
InChIKeyGXXPAAYEFOSLKQ-UHFFFAOYSA-N
XLogP-2.22
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.07
LogP ≤ 5-2.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide?
The IUPAC name of (1,3-dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide (CID 135057779) is (1,3-dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide.
What is the SMILES notation for (1,3-dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide?
The canonical SMILES for (1,3-dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide is COC(=O)C([BH2-]c1n(C)cc[n+]1C)C(=O)OC.
What is the InChIKey of (1,3-dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide?
The InChIKey is GXXPAAYEFOSLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BN2O4/c1-12-5-6-13(2)10(12)11-7(8(14)16-3)9(15)17-4/h5-7H,11H2,1-4H3.
What are the key properties of (1,3-dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide?
(1,3-dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide has a molecular weight of 240.07 g/mol, XLogP of -2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethoxy-1,3-dioxopropan-2-yl)-(1,3-dimethylimidazol-1-ium-2-yl)boranuide is sourced from PubChem (CID 135057779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).