CID 57137649

C14H8BN2O2 — CID 57137649

IUPAC—
SMILESN#Cc1cccc(O[B]Oc2cccc(C#N)c2)c1
InChIInChI=1S/C14H8BN2O2/c16-9-11-3-1-5-13(7-11)18-15-19-14-6-2-4-12(8-14)10-17/h1-8H
InChIKeyWMHQWZUQLMDBAC-UHFFFAOYSA-N
MW247.04 g/mol
LogP2.42
Rot. Bonds4

About CID 57137649

CID 57137649 (PubChem CID 57137649) has the molecular formula C14H8BN2O2 and a molecular weight of 247.04 g/mol.

Molecular Properties

Compound NameCID 57137649
PubChem CID57137649
Molecular FormulaC14H8BN2O2
Molecular Weight247.04 g/mol
Exact Mass247.07
IUPAC Name—
SMILESN#Cc1cccc(O[B]Oc2cccc(C#N)c2)c1
InChIInChI=1S/C14H8BN2O2/c16-9-11-3-1-5-13(7-11)18-15-19-14-6-2-4-12(8-14)10-17/h1-8H
InChIKeyWMHQWZUQLMDBAC-UHFFFAOYSA-N
XLogP2.42
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.04
LogP ≤ 52.42
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 57137649?
The IUPAC name of CID 57137649 (CID 57137649) is not available.
What is the SMILES notation for CID 57137649?
The canonical SMILES for CID 57137649 is N#Cc1cccc(O[B]Oc2cccc(C#N)c2)c1.
What is the InChIKey of CID 57137649?
The InChIKey is WMHQWZUQLMDBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BN2O2/c16-9-11-3-1-5-13(7-11)18-15-19-14-6-2-4-12(8-14)10-17/h1-8H.
What are the key properties of CID 57137649?
CID 57137649 has a molecular weight of 247.04 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57137649 is sourced from PubChem (CID 57137649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).