CID 59981879

C10H16BN3O4 — CID 59981879

IUPAC—
SMILES[B]C(=O)N1CCC(NC(=O)NC)C(C(=O)OC)C1
InChIInChI=1S/C10H16BN3O4/c1-12-10(17)13-7-3-4-14(9(11)16)5-6(7)8(15)18-2/h6-7H,3-5H2,1-2H3,(H2,12,13,17)
InChIKeyKHDWTVVGRNNJSQ-UHFFFAOYSA-N
MW253.07 g/mol
LogP-0.93
Rot. Bonds2

About CID 59981879

CID 59981879 (PubChem CID 59981879) has the molecular formula C10H16BN3O4 and a molecular weight of 253.07 g/mol.

Molecular Properties

Compound NameCID 59981879
PubChem CID59981879
Molecular FormulaC10H16BN3O4
Molecular Weight253.07 g/mol
Exact Mass253.12
IUPAC Name—
SMILES[B]C(=O)N1CCC(NC(=O)NC)C(C(=O)OC)C1
InChIInChI=1S/C10H16BN3O4/c1-12-10(17)13-7-3-4-14(9(11)16)5-6(7)8(15)18-2/h6-7H,3-5H2,1-2H3,(H2,12,13,17)
InChIKeyKHDWTVVGRNNJSQ-UHFFFAOYSA-N
XLogP-0.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.07
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
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 CID 59981879?
The IUPAC name of CID 59981879 (CID 59981879) is not available.
What is the SMILES notation for CID 59981879?
The canonical SMILES for CID 59981879 is [B]C(=O)N1CCC(NC(=O)NC)C(C(=O)OC)C1.
What is the InChIKey of CID 59981879?
The InChIKey is KHDWTVVGRNNJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BN3O4/c1-12-10(17)13-7-3-4-14(9(11)16)5-6(7)8(15)18-2/h6-7H,3-5H2,1-2H3,(H2,12,13,17).
What are the key properties of CID 59981879?
CID 59981879 has a molecular weight of 253.07 g/mol, XLogP of -0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59981879 is sourced from PubChem (CID 59981879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).