4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one

C11H12ClN3O2 — CID 87081121

IUPAC4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one
SMILESCCN(Cc1ccc(Cl)nc1)C1=NC(=O)OC1
InChIInChI=1S/C11H12ClN3O2/c1-2-15(10-7-17-11(16)14-10)6-8-3-4-9(12)13-5-8/h3-5H,2,6-7H2,1H3
InChIKeyOSNASGFBZNDZTG-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.11
Rot. Bonds3

About 4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one

4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one (PubChem CID 87081121) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one
PubChem CID87081121
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one
SMILESCCN(Cc1ccc(Cl)nc1)C1=NC(=O)OC1
InChIInChI=1S/C11H12ClN3O2/c1-2-15(10-7-17-11(16)14-10)6-8-3-4-9(12)13-5-8/h3-5H,2,6-7H2,1H3
InChIKeyOSNASGFBZNDZTG-UHFFFAOYSA-N
XLogP2.11
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one (CID 87081121) is 4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one is CCN(Cc1ccc(Cl)nc1)C1=NC(=O)OC1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one?
The InChIKey is OSNASGFBZNDZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-2-15(10-7-17-11(16)14-10)6-8-3-4-9(12)13-5-8/h3-5H,2,6-7H2,1H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one?
4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one has a molecular weight of 253.69 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one is sourced from PubChem (CID 87081121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).