CID 87207274

C10H11BNO3 — CID 87207274

IUPAC—
SMILESC=CC(N=C=O)c1ccccc1.O[B]O
InChIInChI=1S/C10H9NO.BH2O2/c1-2-10(11-8-12)9-6-4-3-5-7-9;2-1-3/h2-7,10H,1H2;2-3H
InChIKeyVCUYADFUYFSMLP-UHFFFAOYSA-N
MW204.01 g/mol
LogP0.75
Rot. Bonds3

About CID 87207274

CID 87207274 (PubChem CID 87207274) has the molecular formula C10H11BNO3 and a molecular weight of 204.01 g/mol.

Molecular Properties

Compound NameCID 87207274
PubChem CID87207274
Molecular FormulaC10H11BNO3
Molecular Weight204.01 g/mol
Exact Mass204.08
IUPAC Name—
SMILESC=CC(N=C=O)c1ccccc1.O[B]O
InChIInChI=1S/C10H9NO.BH2O2/c1-2-10(11-8-12)9-6-4-3-5-7-9;2-1-3/h2-7,10H,1H2;2-3H
InChIKeyVCUYADFUYFSMLP-UHFFFAOYSA-N
XLogP0.75
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.01
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87207274?
The IUPAC name of CID 87207274 (CID 87207274) is not available.
What is the SMILES notation for CID 87207274?
The canonical SMILES for CID 87207274 is C=CC(N=C=O)c1ccccc1.O[B]O.
What is the InChIKey of CID 87207274?
The InChIKey is VCUYADFUYFSMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.BH2O2/c1-2-10(11-8-12)9-6-4-3-5-7-9;2-1-3/h2-7,10H,1H2;2-3H.
What are the key properties of CID 87207274?
CID 87207274 has a molecular weight of 204.01 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87207274 is sourced from PubChem (CID 87207274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).