1-[(6-chloro-2-pyridinyl)methyl]-3-ethylimidazol-2-one

C11H12ClN3O — CID 80581694

IUPAC1-[(6-chloro-2-pyridinyl)methyl]-3-ethylimidazol-2-one
SMILESCCn1ccn(Cc2cccc(Cl)n2)c1=O
InChIInChI=1S/C11H12ClN3O/c1-2-14-6-7-15(11(14)16)8-9-4-3-5-10(12)13-9/h3-7H,2,8H2,1H3
InChIKeyFHWLMAHWHOSVOD-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.77
Rot. Bonds3

About 1-[(6-chloro-2-pyridinyl)methyl]-3-ethylimidazol-2-one

1-[(6-chloro-2-pyridinyl)methyl]-3-ethylimidazol-2-one (PubChem CID 80581694) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 1-[(6-chloro-2-pyridinyl)methyl]-3-ethylimidazol-2-one.

Molecular Properties

Compound Name1-[(6-chloro-2-pyridinyl)methyl]-3-ethylimidazol-2-one
PubChem CID80581694
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name1-[(6-chloro-2-pyridinyl)methyl]-3-ethylimidazol-2-one
SMILESCCn1ccn(Cc2cccc(Cl)n2)c1=O
InChIInChI=1S/C11H12ClN3O/c1-2-14-6-7-15(11(14)16)8-9-4-3-5-10(12)13-9/h3-7H,2,8H2,1H3
InChIKeyFHWLMAHWHOSVOD-UHFFFAOYSA-N
XLogP1.77
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[(6-chloro-2-pyridinyl)methyl]-3-ethylimidazol-2-one?
The IUPAC name of 1-[(6-chloro-2-pyridinyl)methyl]-3-ethylimidazol-2-one (CID 80581694) is 1-[(6-chloro-2-pyridinyl)methyl]-3-ethylimidazol-2-one.
What is the SMILES notation for 1-[(6-chloro-2-pyridinyl)methyl]-3-ethylimidazol-2-one?
The canonical SMILES for 1-[(6-chloro-2-pyridinyl)methyl]-3-ethylimidazol-2-one is CCn1ccn(Cc2cccc(Cl)n2)c1=O.
What is the InChIKey of 1-[(6-chloro-2-pyridinyl)methyl]-3-ethylimidazol-2-one?
The InChIKey is FHWLMAHWHOSVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-2-14-6-7-15(11(14)16)8-9-4-3-5-10(12)13-9/h3-7H,2,8H2,1H3.
What are the key properties of 1-[(6-chloro-2-pyridinyl)methyl]-3-ethylimidazol-2-one?
1-[(6-chloro-2-pyridinyl)methyl]-3-ethylimidazol-2-one has a molecular weight of 237.69 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-pyridinyl)methyl]-3-ethylimidazol-2-one is sourced from PubChem (CID 80581694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).