CID 174168874

C14H11B2NO5 — CID 174168874

IUPAC—
SMILES[B]c1c(O)c([B])c2c(c1O)c1c(O)c(O)c(C)c(O)c1n2C
InChIInChI=1S/C14H11B2NO5/c1-3-10(18)9-5(13(21)11(3)19)4-8(17(9)2)6(15)14(22)7(16)12(4)20/h18-22H,1-2H3
InChIKeyQFXDUJUOJYTDAB-UHFFFAOYSA-N
MW294.87 g/mol
LogP-0.24
Rot. Bonds

About CID 174168874

CID 174168874 (PubChem CID 174168874) has the molecular formula C14H11B2NO5 and a molecular weight of 294.87 g/mol.

Molecular Properties

Compound NameCID 174168874
PubChem CID174168874
Molecular FormulaC14H11B2NO5
Molecular Weight294.87 g/mol
Exact Mass295.08
IUPAC Name—
SMILES[B]c1c(O)c([B])c2c(c1O)c1c(O)c(O)c(C)c(O)c1n2C
InChIInChI=1S/C14H11B2NO5/c1-3-10(18)9-5(13(21)11(3)19)4-8(17(9)2)6(15)14(22)7(16)12(4)20/h18-22H,1-2H3
InChIKeyQFXDUJUOJYTDAB-UHFFFAOYSA-N
XLogP-0.24
TPSA106.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 5-0.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 174168874?
The IUPAC name of CID 174168874 (CID 174168874) is not available.
What is the SMILES notation for CID 174168874?
The canonical SMILES for CID 174168874 is [B]c1c(O)c([B])c2c(c1O)c1c(O)c(O)c(C)c(O)c1n2C.
What is the InChIKey of CID 174168874?
The InChIKey is QFXDUJUOJYTDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11B2NO5/c1-3-10(18)9-5(13(21)11(3)19)4-8(17(9)2)6(15)14(22)7(16)12(4)20/h18-22H,1-2H3.
What are the key properties of CID 174168874?
CID 174168874 has a molecular weight of 294.87 g/mol, XLogP of -0.24, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174168874 is sourced from PubChem (CID 174168874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).