7-[(2-chloro-4-pyridinyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane

C12H15ClN2O2 — CID 131110971

IUPAC7-[(2-chloro-4-pyridinyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane
SMILESClc1cc(CN2CCC3(C2)OCCO3)ccn1
InChIInChI=1S/C12H15ClN2O2/c13-11-7-10(1-3-14-11)8-15-4-2-12(9-15)16-5-6-17-12/h1,3,7H,2,4-6,8-9H2
InChIKeyUCEAXDLULJINHI-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.68
Rot. Bonds2

About 7-[(2-chloro-4-pyridinyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane

7-[(2-chloro-4-pyridinyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane (PubChem CID 131110971) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 7-[(2-chloro-4-pyridinyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name7-[(2-chloro-4-pyridinyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane
PubChem CID131110971
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name7-[(2-chloro-4-pyridinyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane
SMILESClc1cc(CN2CCC3(C2)OCCO3)ccn1
InChIInChI=1S/C12H15ClN2O2/c13-11-7-10(1-3-14-11)8-15-4-2-12(9-15)16-5-6-17-12/h1,3,7H,2,4-6,8-9H2
InChIKeyUCEAXDLULJINHI-UHFFFAOYSA-N
XLogP1.68
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.68
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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Related Compounds

8-[[2-(4-chloro-3,5-dimethylphenyl)-4-pyridinyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 21352355
7-(1H-imidazol-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane
CID 130863312
(3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol
CID 79410495
9-[(3,5-difluorophenyl)methyl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 75500696
8-[(4-chloro-3-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 113345091
(2S,6R)-4-[(2-chloro-4-pyridinyl)methyl]-2,6-dimethylmorpholine
CID 103936707
[4-[(2-chloro-4-pyridinyl)methyl]morpholin-2-yl]methanamine
CID 114394884
4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane
CID 62988182
2-chloro-4-[(4-propylpiperidin-1-yl)methyl]pyridine
CID 55075690
8-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 59805850
2-chloro-4-[(3-ethylpiperidin-1-yl)methyl]pyridine
CID 62305973
2-chloro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 64569738

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-4-pyridinyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane?
The IUPAC name of 7-[(2-chloro-4-pyridinyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane (CID 131110971) is 7-[(2-chloro-4-pyridinyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for 7-[(2-chloro-4-pyridinyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane?
The canonical SMILES for 7-[(2-chloro-4-pyridinyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane is Clc1cc(CN2CCC3(C2)OCCO3)ccn1.
What is the InChIKey of 7-[(2-chloro-4-pyridinyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane?
The InChIKey is UCEAXDLULJINHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-11-7-10(1-3-14-11)8-15-4-2-12(9-15)16-5-6-17-12/h1,3,7H,2,4-6,8-9H2.
What are the key properties of 7-[(2-chloro-4-pyridinyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane?
7-[(2-chloro-4-pyridinyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane has a molecular weight of 254.72 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-4-pyridinyl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 131110971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).