CID 89050098

C6H8BNO — CID 89050098

IUPAC—
SMILES[B]C(=C)/C(O)=C\C=C/N
InChIInChI=1S/C6H8BNO/c1-5(7)6(9)3-2-4-8/h2-4,9H,1,8H2/b4-2-,6-3+
InChIKeyRBAXXQBLCYFUGP-MDNDHVJUSA-N
MW120.95 g/mol
LogP0.58
Rot. Bonds2

About CID 89050098

CID 89050098 (PubChem CID 89050098) has the molecular formula C6H8BNO and a molecular weight of 120.95 g/mol.

Molecular Properties

Compound NameCID 89050098
PubChem CID89050098
Molecular FormulaC6H8BNO
Molecular Weight120.95 g/mol
Exact Mass121.07
IUPAC Name—
SMILES[B]C(=C)/C(O)=C\C=C/N
InChIInChI=1S/C6H8BNO/c1-5(7)6(9)3-2-4-8/h2-4,9H,1,8H2/b4-2-,6-3+
InChIKeyRBAXXQBLCYFUGP-MDNDHVJUSA-N
XLogP0.58
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.95
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89050098?
The IUPAC name of CID 89050098 (CID 89050098) is not available.
What is the SMILES notation for CID 89050098?
The canonical SMILES for CID 89050098 is [B]C(=C)/C(O)=C\C=C/N.
What is the InChIKey of CID 89050098?
The InChIKey is RBAXXQBLCYFUGP-MDNDHVJUSA-N. The full InChI is InChI=1S/C6H8BNO/c1-5(7)6(9)3-2-4-8/h2-4,9H,1,8H2/b4-2-,6-3+.
What are the key properties of CID 89050098?
CID 89050098 has a molecular weight of 120.95 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89050098 is sourced from PubChem (CID 89050098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).