CID 175490412

C4H6BNO — CID 175490412

IUPAC—
SMILES[B]O.c1cc[nH]c1
InChIInChI=1S/C4H5N.BHO/c1-2-4-5-3-1;1-2/h1-5H;2H
InChIKeyDXMHVTPAXPIZDX-UHFFFAOYSA-N
MW94.91 g/mol
LogP0.08
Rot. Bonds

About CID 175490412

CID 175490412 (PubChem CID 175490412) has the molecular formula C4H6BNO and a molecular weight of 94.91 g/mol.

Molecular Properties

Compound NameCID 175490412
PubChem CID175490412
Molecular FormulaC4H6BNO
Molecular Weight94.91 g/mol
Exact Mass95.05
IUPAC Name—
SMILES[B]O.c1cc[nH]c1
InChIInChI=1S/C4H5N.BHO/c1-2-4-5-3-1;1-2/h1-5H;2H
InChIKeyDXMHVTPAXPIZDX-UHFFFAOYSA-N
XLogP0.08
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.91
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 175490412 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 175490412?
The IUPAC name of CID 175490412 (CID 175490412) is not available.
What is the SMILES notation for CID 175490412?
The canonical SMILES for CID 175490412 is [B]O.c1cc[nH]c1.
What is the InChIKey of CID 175490412?
The InChIKey is DXMHVTPAXPIZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.BHO/c1-2-4-5-3-1;1-2/h1-5H;2H.
What are the key properties of CID 175490412?
CID 175490412 has a molecular weight of 94.91 g/mol, XLogP of 0.08, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175490412 is sourced from PubChem (CID 175490412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).