CID 176875467

C6H8B2NO4 — CID 176875467

IUPAC—
SMILESNc1c(O[B]O)cccc1B(O)O
InChIInChI=1S/C6H8B2NO4/c9-6-4(8(11)12)2-1-3-5(6)13-7-10/h1-3,10-12H,9H2
InChIKeyPSJCZDVJTIGBOQ-UHFFFAOYSA-N
MW179.76 g/mol
LogP-2.15
Rot. Bonds3

About CID 176875467

CID 176875467 (PubChem CID 176875467) has the molecular formula C6H8B2NO4 and a molecular weight of 179.76 g/mol.

Molecular Properties

Compound NameCID 176875467
PubChem CID176875467
Molecular FormulaC6H8B2NO4
Molecular Weight179.76 g/mol
Exact Mass180.06
IUPAC Name—
SMILESNc1c(O[B]O)cccc1B(O)O
InChIInChI=1S/C6H8B2NO4/c9-6-4(8(11)12)2-1-3-5(6)13-7-10/h1-3,10-12H,9H2
InChIKeyPSJCZDVJTIGBOQ-UHFFFAOYSA-N
XLogP-2.15
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.76
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 176875467?
The IUPAC name of CID 176875467 (CID 176875467) is not available.
What is the SMILES notation for CID 176875467?
The canonical SMILES for CID 176875467 is Nc1c(O[B]O)cccc1B(O)O.
What is the InChIKey of CID 176875467?
The InChIKey is PSJCZDVJTIGBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8B2NO4/c9-6-4(8(11)12)2-1-3-5(6)13-7-10/h1-3,10-12H,9H2.
What are the key properties of CID 176875467?
CID 176875467 has a molecular weight of 179.76 g/mol, XLogP of -2.15, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176875467 is sourced from PubChem (CID 176875467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).