[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone

C15H14ClN3O3 — CID 119100273

IUPAC[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
SMILESO=C(c1ccc[n+]([O-])c1)N1CCC(Oc2ccncc2Cl)C1
InChIInChI=1S/C15H14ClN3O3/c16-13-8-17-5-3-14(13)22-12-4-7-18(10-12)15(20)11-2-1-6-19(21)9-11/h1-3,5-6,8-9,12H,4,7,10H2
InChIKeyDQMSHKWLHJLPNP-UHFFFAOYSA-N
MW319.75 g/mol
LogP1.66
Rot. Bonds3

About [3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone

[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone (PubChem CID 119100273) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is [3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone.

Molecular Properties

Compound Name[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
PubChem CID119100273
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
SMILESO=C(c1ccc[n+]([O-])c1)N1CCC(Oc2ccncc2Cl)C1
InChIInChI=1S/C15H14ClN3O3/c16-13-8-17-5-3-14(13)22-12-4-7-18(10-12)15(20)11-2-1-6-19(21)9-11/h1-3,5-6,8-9,12H,4,7,10H2
InChIKeyDQMSHKWLHJLPNP-UHFFFAOYSA-N
XLogP1.66
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121017487
[2-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidine-1-carbonyl]phenyl]-phenylmethanone
CID 119100237
[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 119100261
[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-(3-iodophenyl)methanone
CID 122256358
(1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257432
[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 122256214
[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 121017872
tert-butyl 3-[(3-chloro-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 172892748
1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 121017510
1-[2-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 121017496
[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 122256222
1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-2-ethoxyethanone
CID 119100246

Frequently Asked Questions

What is the IUPAC name of [3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The IUPAC name of [3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone (CID 119100273) is [3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone.
What is the SMILES notation for [3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The canonical SMILES for [3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone is O=C(c1ccc[n+]([O-])c1)N1CCC(Oc2ccncc2Cl)C1.
What is the InChIKey of [3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The InChIKey is DQMSHKWLHJLPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c16-13-8-17-5-3-14(13)22-12-4-7-18(10-12)15(20)11-2-1-6-19(21)9-11/h1-3,5-6,8-9,12H,4,7,10H2.
What are the key properties of [3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone has a molecular weight of 319.75 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone is sourced from PubChem (CID 119100273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).