CID 175223992

C9H12B2NO4 — CID 175223992

IUPAC—
SMILESO=C(O)C(Cc1ccccc1)NB(O)O.[B]
InChIInChI=1S/C9H12BNO4.B/c12-9(13)8(11-10(14)15)6-7-4-2-1-3-5-7;/h1-5,8,11,14-15H,6H2,(H,12,13);
InChIKeyVKBALBKHUSFPAG-UHFFFAOYSA-N
MW219.82 g/mol
LogP-1.14
Rot. Bonds5

About CID 175223992

CID 175223992 (PubChem CID 175223992) has the molecular formula C9H12B2NO4 and a molecular weight of 219.82 g/mol.

Molecular Properties

Compound NameCID 175223992
PubChem CID175223992
Molecular FormulaC9H12B2NO4
Molecular Weight219.82 g/mol
Exact Mass220.10
IUPAC Name—
SMILESO=C(O)C(Cc1ccccc1)NB(O)O.[B]
InChIInChI=1S/C9H12BNO4.B/c12-9(13)8(11-10(14)15)6-7-4-2-1-3-5-7;/h1-5,8,11,14-15H,6H2,(H,12,13);
InChIKeyVKBALBKHUSFPAG-UHFFFAOYSA-N
XLogP-1.14
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.82
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 175223992?
The IUPAC name of CID 175223992 (CID 175223992) is not available.
What is the SMILES notation for CID 175223992?
The canonical SMILES for CID 175223992 is O=C(O)C(Cc1ccccc1)NB(O)O.[B].
What is the InChIKey of CID 175223992?
The InChIKey is VKBALBKHUSFPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO4.B/c12-9(13)8(11-10(14)15)6-7-4-2-1-3-5-7;/h1-5,8,11,14-15H,6H2,(H,12,13);.
What are the key properties of CID 175223992?
CID 175223992 has a molecular weight of 219.82 g/mol, XLogP of -1.14, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175223992 is sourced from PubChem (CID 175223992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).