CID 70315573

C13H16BClNO2 — CID 70315573

IUPAC—
SMILESCO[B]N1CCC[C@@H](C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C13H16BClNO2/c1-18-14-16-7-3-5-11(9-16)13(17)10-4-2-6-12(15)8-10/h2,4,6,8,11H,3,5,7,9H2,1H3/t11-/m1/s1
InChIKeyBFPMYUSACDJESZ-LLVKDONJSA-N
MW264.54 g/mol
LogP2.42
Rot. Bonds4

About CID 70315573

CID 70315573 (PubChem CID 70315573) has the molecular formula C13H16BClNO2 and a molecular weight of 264.54 g/mol.

Molecular Properties

Compound NameCID 70315573
PubChem CID70315573
Molecular FormulaC13H16BClNO2
Molecular Weight264.54 g/mol
Exact Mass264.10
IUPAC Name—
SMILESCO[B]N1CCC[C@@H](C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C13H16BClNO2/c1-18-14-16-7-3-5-11(9-16)13(17)10-4-2-6-12(15)8-10/h2,4,6,8,11H,3,5,7,9H2,1H3/t11-/m1/s1
InChIKeyBFPMYUSACDJESZ-LLVKDONJSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.54
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3-chlorophenyl)-[(3R)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of CID 70315573?
The IUPAC name of CID 70315573 (CID 70315573) is not available.
What is the SMILES notation for CID 70315573?
The canonical SMILES for CID 70315573 is CO[B]N1CCC[C@@H](C(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of CID 70315573?
The InChIKey is BFPMYUSACDJESZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16BClNO2/c1-18-14-16-7-3-5-11(9-16)13(17)10-4-2-6-12(15)8-10/h2,4,6,8,11H,3,5,7,9H2,1H3/t11-/m1/s1.
What are the key properties of CID 70315573?
CID 70315573 has a molecular weight of 264.54 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70315573 is sourced from PubChem (CID 70315573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).