CID 123980277

C7H9BNO — CID 123980277

IUPAC—
SMILESCNc1ccc([B]O)cc1
InChIInChI=1S/C7H9BNO/c1-9-7-4-2-6(8-10)3-5-7/h2-5,9-10H,1H3
InChIKeyVWTUXERVTHTPLQ-UHFFFAOYSA-N
MW133.97 g/mol
LogP-0.03
Rot. Bonds2

About CID 123980277

CID 123980277 (PubChem CID 123980277) has the molecular formula C7H9BNO and a molecular weight of 133.97 g/mol.

Molecular Properties

Compound NameCID 123980277
PubChem CID123980277
Molecular FormulaC7H9BNO
Molecular Weight133.97 g/mol
Exact Mass134.08
IUPAC Name—
SMILESCNc1ccc([B]O)cc1
InChIInChI=1S/C7H9BNO/c1-9-7-4-2-6(8-10)3-5-7/h2-5,9-10H,1H3
InChIKeyVWTUXERVTHTPLQ-UHFFFAOYSA-N
XLogP-0.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.97
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123980277?
The IUPAC name of CID 123980277 (CID 123980277) is not available.
What is the SMILES notation for CID 123980277?
The canonical SMILES for CID 123980277 is CNc1ccc([B]O)cc1.
What is the InChIKey of CID 123980277?
The InChIKey is VWTUXERVTHTPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BNO/c1-9-7-4-2-6(8-10)3-5-7/h2-5,9-10H,1H3.
What are the key properties of CID 123980277?
CID 123980277 has a molecular weight of 133.97 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123980277 is sourced from PubChem (CID 123980277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).