CID 57115035

C10H8BN2O2 — CID 57115035

IUPAC—
SMILES[B](Oc1cccnc1)Oc1cccnc1
InChIInChI=1S/C10H8BN2O2/c1-3-9(7-12-5-1)14-11-15-10-4-2-6-13-8-10/h1-8H
InChIKeyRQWGMWAIKOHJDD-UHFFFAOYSA-N
MW199.00 g/mol
LogP1.47
Rot. Bonds4

About CID 57115035

CID 57115035 (PubChem CID 57115035) has the molecular formula C10H8BN2O2 and a molecular weight of 199.00 g/mol.

Molecular Properties

Compound NameCID 57115035
PubChem CID57115035
Molecular FormulaC10H8BN2O2
Molecular Weight199.00 g/mol
Exact Mass199.07
IUPAC Name—
SMILES[B](Oc1cccnc1)Oc1cccnc1
InChIInChI=1S/C10H8BN2O2/c1-3-9(7-12-5-1)14-11-15-10-4-2-6-13-8-10/h1-8H
InChIKeyRQWGMWAIKOHJDD-UHFFFAOYSA-N
XLogP1.47
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.00
LogP ≤ 51.47
H-Bond Donors ≤ 50
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 57115035?
The IUPAC name of CID 57115035 (CID 57115035) is not available.
What is the SMILES notation for CID 57115035?
The canonical SMILES for CID 57115035 is [B](Oc1cccnc1)Oc1cccnc1.
What is the InChIKey of CID 57115035?
The InChIKey is RQWGMWAIKOHJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BN2O2/c1-3-9(7-12-5-1)14-11-15-10-4-2-6-13-8-10/h1-8H.
What are the key properties of CID 57115035?
CID 57115035 has a molecular weight of 199.00 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57115035 is sourced from PubChem (CID 57115035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).