CID 89097947

C7H4BNO — CID 89097947

IUPAC—
SMILES[B]c1cc(C#N)ccc1O
InChIInChI=1S/C7H4BNO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
InChIKeyVCNQEWNUMFMXDV-UHFFFAOYSA-N
MW128.93 g/mol
LogP0.06
Rot. Bonds

About CID 89097947

CID 89097947 (PubChem CID 89097947) has the molecular formula C7H4BNO and a molecular weight of 128.93 g/mol.

Molecular Properties

Compound NameCID 89097947
PubChem CID89097947
Molecular FormulaC7H4BNO
Molecular Weight128.93 g/mol
Exact Mass129.04
IUPAC Name—
SMILES[B]c1cc(C#N)ccc1O
InChIInChI=1S/C7H4BNO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
InChIKeyVCNQEWNUMFMXDV-UHFFFAOYSA-N
XLogP0.06
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.93
LogP ≤ 50.06
H-Bond Donors ≤ 51
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 89097947?
The IUPAC name of CID 89097947 (CID 89097947) is not available.
What is the SMILES notation for CID 89097947?
The canonical SMILES for CID 89097947 is [B]c1cc(C#N)ccc1O.
What is the InChIKey of CID 89097947?
The InChIKey is VCNQEWNUMFMXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BNO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H.
What are the key properties of CID 89097947?
CID 89097947 has a molecular weight of 128.93 g/mol, XLogP of 0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89097947 is sourced from PubChem (CID 89097947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).