CID 76559623

CH3BN2O — CID 76559623

IUPAC—
SMILES[B]C(N)=NO
InChIInChI=1S/CH3BN2O/c2-1(3)4-5/h5H,(H2,3,4)
InChIKeyVUAFPRLNIFNJOT-UHFFFAOYSA-N
MW69.86 g/mol
LogP-1.14
Rot. Bonds

About CID 76559623

CID 76559623 (PubChem CID 76559623) has the molecular formula CH3BN2O and a molecular weight of 69.86 g/mol.

Molecular Properties

Compound NameCID 76559623
PubChem CID76559623
Molecular FormulaCH3BN2O
Molecular Weight69.86 g/mol
Exact Mass70.03
IUPAC Name—
SMILES[B]C(N)=NO
InChIInChI=1S/CH3BN2O/c2-1(3)4-5/h5H,(H2,3,4)
InChIKeyVUAFPRLNIFNJOT-UHFFFAOYSA-N
XLogP-1.14
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50069.86
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 76559623?
The IUPAC name of CID 76559623 (CID 76559623) is not available.
What is the SMILES notation for CID 76559623?
The canonical SMILES for CID 76559623 is [B]C(N)=NO.
What is the InChIKey of CID 76559623?
The InChIKey is VUAFPRLNIFNJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3BN2O/c2-1(3)4-5/h5H,(H2,3,4).
What are the key properties of CID 76559623?
CID 76559623 has a molecular weight of 69.86 g/mol, XLogP of -1.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 76559623 is sourced from PubChem (CID 76559623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).