CID 161419410

C14H12BNaO3 — CID 161419410

IUPAC—
SMILESO=C(O)C(O)(c1ccccc1)c1ccccc1.[B].[Na]
InChIInChI=1S/C14H12O3.B.Na/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;;/h1-10,17H,(H,15,16);;
InChIKeyVWNIAVKIHXRRHC-UHFFFAOYSA-N
MW262.05 g/mol
LogP1.25
Rot. Bonds3

About CID 161419410

CID 161419410 (PubChem CID 161419410) has the molecular formula C14H12BNaO3 and a molecular weight of 262.05 g/mol.

Molecular Properties

Compound NameCID 161419410
PubChem CID161419410
Molecular FormulaC14H12BNaO3
Molecular Weight262.05 g/mol
Exact Mass262.08
IUPAC Name—
SMILESO=C(O)C(O)(c1ccccc1)c1ccccc1.[B].[Na]
InChIInChI=1S/C14H12O3.B.Na/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;;/h1-10,17H,(H,15,16);;
InChIKeyVWNIAVKIHXRRHC-UHFFFAOYSA-N
XLogP1.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.05
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 161419410?
The IUPAC name of CID 161419410 (CID 161419410) is not available.
What is the SMILES notation for CID 161419410?
The canonical SMILES for CID 161419410 is O=C(O)C(O)(c1ccccc1)c1ccccc1.[B].[Na].
What is the InChIKey of CID 161419410?
The InChIKey is VWNIAVKIHXRRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3.B.Na/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;;/h1-10,17H,(H,15,16);;.
What are the key properties of CID 161419410?
CID 161419410 has a molecular weight of 262.05 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161419410 is sourced from PubChem (CID 161419410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).