CID 59549414

C9H7B5NO4 — CID 59549414

IUPAC—
SMILES[B][B]C1(B([B])[B])Oc2cc(C)c(N)c(C(=O)O)c2O1
InChIInChI=1S/C9H7B5NO4/c1-3-2-4-7(5(6(3)15)8(16)17)19-9(13-10,18-4)14(11)12/h2H,15H2,1H3,(H,16,17)
InChIKeyNFFIHRZEHDTIAA-UHFFFAOYSA-N
MW247.22 g/mol
LogP-1.15
Rot. Bonds3

About CID 59549414

CID 59549414 (PubChem CID 59549414) has the molecular formula C9H7B5NO4 and a molecular weight of 247.22 g/mol.

Molecular Properties

Compound NameCID 59549414
PubChem CID59549414
Molecular FormulaC9H7B5NO4
Molecular Weight247.22 g/mol
Exact Mass248.08
IUPAC Name—
SMILES[B][B]C1(B([B])[B])Oc2cc(C)c(N)c(C(=O)O)c2O1
InChIInChI=1S/C9H7B5NO4/c1-3-2-4-7(5(6(3)15)8(16)17)19-9(13-10,18-4)14(11)12/h2H,15H2,1H3,(H,16,17)
InChIKeyNFFIHRZEHDTIAA-UHFFFAOYSA-N
XLogP-1.15
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59549414?
The IUPAC name of CID 59549414 (CID 59549414) is not available.
What is the SMILES notation for CID 59549414?
The canonical SMILES for CID 59549414 is [B][B]C1(B([B])[B])Oc2cc(C)c(N)c(C(=O)O)c2O1.
What is the InChIKey of CID 59549414?
The InChIKey is NFFIHRZEHDTIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7B5NO4/c1-3-2-4-7(5(6(3)15)8(16)17)19-9(13-10,18-4)14(11)12/h2H,15H2,1H3,(H,16,17).
What are the key properties of CID 59549414?
CID 59549414 has a molecular weight of 247.22 g/mol, XLogP of -1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59549414 is sourced from PubChem (CID 59549414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).