CID 69187502

C5H4BNO+ — CID 69187502

IUPAC—
SMILES[B]1OC=C2C=CC=[N+]12
InChIInChI=1S/C5H4BNO/c1-2-5-4-8-6-7(5)3-1/h1-4H/q+1
InChIKeyYXOKPJLZLUIWSB-UHFFFAOYSA-N
MW104.90 g/mol
LogP0.05
Rot. Bonds

About CID 69187502

CID 69187502 (PubChem CID 69187502) has the molecular formula C5H4BNO+ and a molecular weight of 104.90 g/mol.

Molecular Properties

Compound NameCID 69187502
PubChem CID69187502
Molecular FormulaC5H4BNO+
Molecular Weight104.90 g/mol
Exact Mass105.04
IUPAC Name—
SMILES[B]1OC=C2C=CC=[N+]12
InChIInChI=1S/C5H4BNO/c1-2-5-4-8-6-7(5)3-1/h1-4H/q+1
InChIKeyYXOKPJLZLUIWSB-UHFFFAOYSA-N
XLogP0.05
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.90
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-pyrrol-2-ylidenemethanolate
CID 19023023
Pyrrol-2-ylidenemethanolate
CID 73509103
(E)-pyrrol-2-ylidenemethanolate
CID 134856700
trifluoro-[(Z)-pyrrol-2-ylidenemethoxy]boranuide
CID 168329150
CID 88365768
CID 88365768

Frequently Asked Questions

What is the IUPAC name of CID 69187502?
The IUPAC name of CID 69187502 (CID 69187502) is not available.
What is the SMILES notation for CID 69187502?
The canonical SMILES for CID 69187502 is [B]1OC=C2C=CC=[N+]12.
What is the InChIKey of CID 69187502?
The InChIKey is YXOKPJLZLUIWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BNO/c1-2-5-4-8-6-7(5)3-1/h1-4H/q+1.
What are the key properties of CID 69187502?
CID 69187502 has a molecular weight of 104.90 g/mol, XLogP of 0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69187502 is sourced from PubChem (CID 69187502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).