CID 58373797

C12H8BN3O5 — CID 58373797

IUPAC—
SMILES[B]OC(=O)C1(ON2C(=O)c3ccccc3C2=O)CN=NC1
InChIInChI=1S/C12H8BN3O5/c13-20-11(19)12(5-14-15-6-12)21-16-9(17)7-3-1-2-4-8(7)10(16)18/h1-4H,5-6H2
InChIKeyXFHHYKAPPSDXKN-UHFFFAOYSA-N
MW285.02 g/mol
LogP0.05
Rot. Bonds3

About CID 58373797

CID 58373797 (PubChem CID 58373797) has the molecular formula C12H8BN3O5 and a molecular weight of 285.02 g/mol.

Molecular Properties

Compound NameCID 58373797
PubChem CID58373797
Molecular FormulaC12H8BN3O5
Molecular Weight285.02 g/mol
Exact Mass285.06
IUPAC Name—
SMILES[B]OC(=O)C1(ON2C(=O)c3ccccc3C2=O)CN=NC1
InChIInChI=1S/C12H8BN3O5/c13-20-11(19)12(5-14-15-6-12)21-16-9(17)7-3-1-2-4-8(7)10(16)18/h1-4H,5-6H2
InChIKeyXFHHYKAPPSDXKN-UHFFFAOYSA-N
XLogP0.05
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.02
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate
CID 153315420
(1,3-dioxoisoindol-2-yl) 1-methylcyclopentane-1-carboxylate
CID 142436740
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
CID 172959849
CID 172959849
CID 140883344
CID 140883344
methyl 1-(1,3-dioxoisoindol-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15168083
(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane
CID 177047488
2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione
CID 72793355
(1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate
CID 171104193
(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 154727003
(1,3-dioxoisoindol-2-yl) 3-fluorocyclobutane-1-carboxylate
CID 162341549

Frequently Asked Questions

What is the IUPAC name of CID 58373797?
The IUPAC name of CID 58373797 (CID 58373797) is not available.
What is the SMILES notation for CID 58373797?
The canonical SMILES for CID 58373797 is [B]OC(=O)C1(ON2C(=O)c3ccccc3C2=O)CN=NC1.
What is the InChIKey of CID 58373797?
The InChIKey is XFHHYKAPPSDXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BN3O5/c13-20-11(19)12(5-14-15-6-12)21-16-9(17)7-3-1-2-4-8(7)10(16)18/h1-4H,5-6H2.
What are the key properties of CID 58373797?
CID 58373797 has a molecular weight of 285.02 g/mol, XLogP of 0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58373797 is sourced from PubChem (CID 58373797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).