CID 174380290

C8H9BNO2 — CID 174380290

IUPAC—
SMILESCOC(=O)N[B]c1ccccc1
InChIInChI=1S/C8H9BNO2/c1-12-8(11)10-9-7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11)
InChIKeyNSDSDBPLDXAYES-UHFFFAOYSA-N
MW161.98 g/mol
LogP0.29
Rot. Bonds2

About CID 174380290

CID 174380290 (PubChem CID 174380290) has the molecular formula C8H9BNO2 and a molecular weight of 161.98 g/mol.

Molecular Properties

Compound NameCID 174380290
PubChem CID174380290
Molecular FormulaC8H9BNO2
Molecular Weight161.98 g/mol
Exact Mass162.07
IUPAC Name—
SMILESCOC(=O)N[B]c1ccccc1
InChIInChI=1S/C8H9BNO2/c1-12-8(11)10-9-7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11)
InChIKeyNSDSDBPLDXAYES-UHFFFAOYSA-N
XLogP0.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.98
LogP ≤ 50.29
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 174380290?
The IUPAC name of CID 174380290 (CID 174380290) is not available.
What is the SMILES notation for CID 174380290?
The canonical SMILES for CID 174380290 is COC(=O)N[B]c1ccccc1.
What is the InChIKey of CID 174380290?
The InChIKey is NSDSDBPLDXAYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BNO2/c1-12-8(11)10-9-7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11).
What are the key properties of CID 174380290?
CID 174380290 has a molecular weight of 161.98 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174380290 is sourced from PubChem (CID 174380290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).