CID 58676527

C12H15BN3O4 — CID 58676527

IUPAC—
SMILES[N-]=[N+]=NC1C([B]c2ccccc2)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15BN3O4/c14-16-15-9-11(19)10(18)8(6-17)20-12(9)13-7-4-2-1-3-5-7/h1-5,8-12,17-19H,6H2/t8?,9?,10-,11+,12?/m0/s1
InChIKeyYJZRKOSXDDSCIA-RCYCPDCESA-N
MW276.08 g/mol
LogP-0.87
Rot. Bonds4

About CID 58676527

CID 58676527 (PubChem CID 58676527) has the molecular formula C12H15BN3O4 and a molecular weight of 276.08 g/mol.

Molecular Properties

Compound NameCID 58676527
PubChem CID58676527
Molecular FormulaC12H15BN3O4
Molecular Weight276.08 g/mol
Exact Mass276.12
IUPAC Name—
SMILES[N-]=[N+]=NC1C([B]c2ccccc2)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15BN3O4/c14-16-15-9-11(19)10(18)8(6-17)20-12(9)13-7-4-2-1-3-5-7/h1-5,8-12,17-19H,6H2/t8?,9?,10-,11+,12?/m0/s1
InChIKeyYJZRKOSXDDSCIA-RCYCPDCESA-N
XLogP-0.87
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58676527?
The IUPAC name of CID 58676527 (CID 58676527) is not available.
What is the SMILES notation for CID 58676527?
The canonical SMILES for CID 58676527 is [N-]=[N+]=NC1C([B]c2ccccc2)OC(CO)[C@H](O)[C@@H]1O.
What is the InChIKey of CID 58676527?
The InChIKey is YJZRKOSXDDSCIA-RCYCPDCESA-N. The full InChI is InChI=1S/C12H15BN3O4/c14-16-15-9-11(19)10(18)8(6-17)20-12(9)13-7-4-2-1-3-5-7/h1-5,8-12,17-19H,6H2/t8?,9?,10-,11+,12?/m0/s1.
What are the key properties of CID 58676527?
CID 58676527 has a molecular weight of 276.08 g/mol, XLogP of -0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58676527 is sourced from PubChem (CID 58676527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).