CID 123193629

C7H6B2NO2 — CID 123193629

IUPAC—
SMILES[B]=Bc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C7H6B2NO2/c8-9-4-1-2-6(10)5(3-4)7(11)12/h1-3H,10H2,(H,11,12)
InChIKeyDFYQQEFISSOPHJ-UHFFFAOYSA-N
MW157.75 g/mol
LogP-0.62
Rot. Bonds2

About CID 123193629

CID 123193629 (PubChem CID 123193629) has the molecular formula C7H6B2NO2 and a molecular weight of 157.75 g/mol.

Molecular Properties

Compound NameCID 123193629
PubChem CID123193629
Molecular FormulaC7H6B2NO2
Molecular Weight157.75 g/mol
Exact Mass158.06
IUPAC Name—
SMILES[B]=Bc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C7H6B2NO2/c8-9-4-1-2-6(10)5(3-4)7(11)12/h1-3H,10H2,(H,11,12)
InChIKeyDFYQQEFISSOPHJ-UHFFFAOYSA-N
XLogP-0.62
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.75
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123193629?
The IUPAC name of CID 123193629 (CID 123193629) is not available.
What is the SMILES notation for CID 123193629?
The canonical SMILES for CID 123193629 is [B]=Bc1ccc(N)c(C(=O)O)c1.
What is the InChIKey of CID 123193629?
The InChIKey is DFYQQEFISSOPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6B2NO2/c8-9-4-1-2-6(10)5(3-4)7(11)12/h1-3H,10H2,(H,11,12).
What are the key properties of CID 123193629?
CID 123193629 has a molecular weight of 157.75 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123193629 is sourced from PubChem (CID 123193629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).