CID 174009743

C13H13B2NO — CID 174009743

IUPAC—
SMILES[B]C1([B])CCC[C@@](NC)(c2cc#ccc2)C1=O
InChIInChI=1S/C13H13B2NO/c1-16-12(10-6-3-2-4-7-10)8-5-9-13(14,15)11(12)17/h3,6-7,16H,5,8-9H2,1H3/t12-/m1/s1
InChIKeyRWQBDKHRNKURQV-GFCCVEGCSA-N
MW220.88 g/mol
LogP0.91
Rot. Bonds2

About CID 174009743

CID 174009743 (PubChem CID 174009743) has the molecular formula C13H13B2NO and a molecular weight of 220.88 g/mol.

Molecular Properties

Compound NameCID 174009743
PubChem CID174009743
Molecular FormulaC13H13B2NO
Molecular Weight220.88 g/mol
Exact Mass221.12
IUPAC Name—
SMILES[B]C1([B])CCC[C@@](NC)(c2cc#ccc2)C1=O
InChIInChI=1S/C13H13B2NO/c1-16-12(10-6-3-2-4-7-10)8-5-9-13(14,15)11(12)17/h3,6-7,16H,5,8-9H2,1H3/t12-/m1/s1
InChIKeyRWQBDKHRNKURQV-GFCCVEGCSA-N
XLogP0.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.88
LogP ≤ 50.91
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 174009743?
The IUPAC name of CID 174009743 (CID 174009743) is not available.
What is the SMILES notation for CID 174009743?
The canonical SMILES for CID 174009743 is [B]C1([B])CCC[C@@](NC)(c2cc#ccc2)C1=O.
What is the InChIKey of CID 174009743?
The InChIKey is RWQBDKHRNKURQV-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H13B2NO/c1-16-12(10-6-3-2-4-7-10)8-5-9-13(14,15)11(12)17/h3,6-7,16H,5,8-9H2,1H3/t12-/m1/s1.
What are the key properties of CID 174009743?
CID 174009743 has a molecular weight of 220.88 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174009743 is sourced from PubChem (CID 174009743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).