N-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide

C11H12BrClN2O2 — CID 102979215

IUPACN-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)Nc1cc(Br)cnc1Cl
InChIInChI=1S/C11H12BrClN2O2/c1-6-8(2-3-17-6)11(16)15-9-4-7(12)5-14-10(9)13/h4-6,8H,2-3H2,1H3,(H,15,16)
InChIKeyXILOGTQQVPIVDX-UHFFFAOYSA-N
MW319.59 g/mol
LogP2.86
Rot. Bonds2

About N-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide

N-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide (PubChem CID 102979215) has the molecular formula C11H12BrClN2O2 and a molecular weight of 319.59 g/mol. Its IUPAC name is N-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide
PubChem CID102979215
Molecular FormulaC11H12BrClN2O2
Molecular Weight319.59 g/mol
Exact Mass317.98
IUPAC NameN-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)Nc1cc(Br)cnc1Cl
InChIInChI=1S/C11H12BrClN2O2/c1-6-8(2-3-17-6)11(16)15-9-4-7(12)5-14-10(9)13/h4-6,8H,2-3H2,1H3,(H,15,16)
InChIKeyXILOGTQQVPIVDX-UHFFFAOYSA-N
XLogP2.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.59
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide?
The IUPAC name of N-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide (CID 102979215) is N-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide is CC1OCCC1C(=O)Nc1cc(Br)cnc1Cl.
What is the InChIKey of N-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide?
The InChIKey is XILOGTQQVPIVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O2/c1-6-8(2-3-17-6)11(16)15-9-4-7(12)5-14-10(9)13/h4-6,8H,2-3H2,1H3,(H,15,16).
What are the key properties of N-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide?
N-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide has a molecular weight of 319.59 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-chloro-3-pyridinyl)-2-methyloxolane-3-carboxamide is sourced from PubChem (CID 102979215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).