CID 58240553

C14H12B3NO4 — CID 58240553

IUPAC—
SMILES[B]B([B])c1c(NC(=O)c2ccc(O)c(O)c2)ccc(O)c1C
InChIInChI=1S/C14H12B3NO4/c1-7-10(19)5-3-9(13(7)17(15)16)18-14(22)8-2-4-11(20)12(21)6-8/h2-6,19-21H,1H3,(H,18,22)
InChIKeyMXLARXIFAXVNMU-UHFFFAOYSA-N
MW290.69 g/mol
LogP0.40
Rot. Bonds3

About CID 58240553

CID 58240553 (PubChem CID 58240553) has the molecular formula C14H12B3NO4 and a molecular weight of 290.69 g/mol.

Molecular Properties

Compound NameCID 58240553
PubChem CID58240553
Molecular FormulaC14H12B3NO4
Molecular Weight290.69 g/mol
Exact Mass291.10
IUPAC Name—
SMILES[B]B([B])c1c(NC(=O)c2ccc(O)c(O)c2)ccc(O)c1C
InChIInChI=1S/C14H12B3NO4/c1-7-10(19)5-3-9(13(7)17(15)16)18-14(22)8-2-4-11(20)12(21)6-8/h2-6,19-21H,1H3,(H,18,22)
InChIKeyMXLARXIFAXVNMU-UHFFFAOYSA-N
XLogP0.40
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.69
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58240553?
The IUPAC name of CID 58240553 (CID 58240553) is not available.
What is the SMILES notation for CID 58240553?
The canonical SMILES for CID 58240553 is [B]B([B])c1c(NC(=O)c2ccc(O)c(O)c2)ccc(O)c1C.
What is the InChIKey of CID 58240553?
The InChIKey is MXLARXIFAXVNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12B3NO4/c1-7-10(19)5-3-9(13(7)17(15)16)18-14(22)8-2-4-11(20)12(21)6-8/h2-6,19-21H,1H3,(H,18,22).
What are the key properties of CID 58240553?
CID 58240553 has a molecular weight of 290.69 g/mol, XLogP of 0.40, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58240553 is sourced from PubChem (CID 58240553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).