CID 144627946

C11H15BCl2NO2 — CID 144627946

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C11H15BCl2NO2/c1-10(2,16)11(3,4)17-12-7-5-8(13)15-9(14)6-7/h5-6,16H,1-4H3
InChIKeyYPZABBHDAOGOTQ-UHFFFAOYSA-N
MW274.96 g/mol
LogP2.20
Rot. Bonds4

About CID 144627946

CID 144627946 (PubChem CID 144627946) has the molecular formula C11H15BCl2NO2 and a molecular weight of 274.96 g/mol.

Molecular Properties

Compound NameCID 144627946
PubChem CID144627946
Molecular FormulaC11H15BCl2NO2
Molecular Weight274.96 g/mol
Exact Mass274.06
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C11H15BCl2NO2/c1-10(2,16)11(3,4)17-12-7-5-8(13)15-9(14)6-7/h5-6,16H,1-4H3
InChIKeyYPZABBHDAOGOTQ-UHFFFAOYSA-N
XLogP2.20
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.96
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 144627946?
The IUPAC name of CID 144627946 (CID 144627946) is not available.
What is the SMILES notation for CID 144627946?
The canonical SMILES for CID 144627946 is CC(C)(O)C(C)(C)O[B]c1cc(Cl)nc(Cl)c1.
What is the InChIKey of CID 144627946?
The InChIKey is YPZABBHDAOGOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BCl2NO2/c1-10(2,16)11(3,4)17-12-7-5-8(13)15-9(14)6-7/h5-6,16H,1-4H3.
What are the key properties of CID 144627946?
CID 144627946 has a molecular weight of 274.96 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144627946 is sourced from PubChem (CID 144627946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).