CID 159912603

C8H10B2NO4 — CID 159912603

IUPAC—
SMILESOB(O)c1ccc2cc[nH]c2c1.O[B]O
InChIInChI=1S/C8H8BNO2.BH2O2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7;2-1-3/h1-5,10-12H;2-3H
InChIKeyGCRVXWLHJFEBJN-UHFFFAOYSA-N
MW205.80 g/mol
LogP-1.65
Rot. Bonds1

About CID 159912603

CID 159912603 (PubChem CID 159912603) has the molecular formula C8H10B2NO4 and a molecular weight of 205.80 g/mol.

Molecular Properties

Compound NameCID 159912603
PubChem CID159912603
Molecular FormulaC8H10B2NO4
Molecular Weight205.80 g/mol
Exact Mass206.08
IUPAC Name—
SMILESOB(O)c1ccc2cc[nH]c2c1.O[B]O
InChIInChI=1S/C8H8BNO2.BH2O2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7;2-1-3/h1-5,10-12H;2-3H
InChIKeyGCRVXWLHJFEBJN-UHFFFAOYSA-N
XLogP-1.65
TPSA96.71 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.80
LogP ≤ 5-1.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159912603?
The IUPAC name of CID 159912603 (CID 159912603) is not available.
What is the SMILES notation for CID 159912603?
The canonical SMILES for CID 159912603 is OB(O)c1ccc2cc[nH]c2c1.O[B]O.
What is the InChIKey of CID 159912603?
The InChIKey is GCRVXWLHJFEBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO2.BH2O2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7;2-1-3/h1-5,10-12H;2-3H.
What are the key properties of CID 159912603?
CID 159912603 has a molecular weight of 205.80 g/mol, XLogP of -1.65, 1 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159912603 is sourced from PubChem (CID 159912603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).