CID 156651434

C7H6BNO3 — CID 156651434

IUPAC—
SMILES[B]c1ccc(O)c(C(=O)OC)n1
InChIInChI=1S/C7H6BNO3/c1-12-7(11)6-4(10)2-3-5(8)9-6/h2-3,10H,1H3
InChIKeyAGJNWMDCYNRDRC-UHFFFAOYSA-N
MW162.94 g/mol
LogP-0.63
Rot. Bonds1

About CID 156651434

CID 156651434 (PubChem CID 156651434) has the molecular formula C7H6BNO3 and a molecular weight of 162.94 g/mol.

Molecular Properties

Compound NameCID 156651434
PubChem CID156651434
Molecular FormulaC7H6BNO3
Molecular Weight162.94 g/mol
Exact Mass163.04
IUPAC Name—
SMILES[B]c1ccc(O)c(C(=O)OC)n1
InChIInChI=1S/C7H6BNO3/c1-12-7(11)6-4(10)2-3-5(8)9-6/h2-3,10H,1H3
InChIKeyAGJNWMDCYNRDRC-UHFFFAOYSA-N
XLogP-0.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.94
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 156651434?
The IUPAC name of CID 156651434 (CID 156651434) is not available.
What is the SMILES notation for CID 156651434?
The canonical SMILES for CID 156651434 is [B]c1ccc(O)c(C(=O)OC)n1.
What is the InChIKey of CID 156651434?
The InChIKey is AGJNWMDCYNRDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BNO3/c1-12-7(11)6-4(10)2-3-5(8)9-6/h2-3,10H,1H3.
What are the key properties of CID 156651434?
CID 156651434 has a molecular weight of 162.94 g/mol, XLogP of -0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156651434 is sourced from PubChem (CID 156651434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).