2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile

C13H14ClN3O2 — CID 122249080

IUPAC2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
SMILESN#Cc1cccnc1OC1CN(C(=O)CCCCl)C1
InChIInChI=1S/C13H14ClN3O2/c14-5-1-4-12(18)17-8-11(9-17)19-13-10(7-15)3-2-6-16-13/h2-3,6,11H,1,4-5,8-9H2
InChIKeyZOMYTDFGBSLCLY-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.56
Rot. Bonds5

About 2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile

2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile (PubChem CID 122249080) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
PubChem CID122249080
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
SMILESN#Cc1cccnc1OC1CN(C(=O)CCCCl)C1
InChIInChI=1S/C13H14ClN3O2/c14-5-1-4-12(18)17-8-11(9-17)19-13-10(7-15)3-2-6-16-13/h2-3,6,11H,1,4-5,8-9H2
InChIKeyZOMYTDFGBSLCLY-UHFFFAOYSA-N
XLogP1.56
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(3-cyano-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 122249189
N-[2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 122249265
ethyl 2-[3-[(3-cyano-2-pyridinyl)oxy]azetidin-1-yl]-2-oxoacetate
CID 122249076
2-[1-[2-(4-propan-2-ylphenoxy)acetyl]azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249155
2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249124
2-[1-(furan-2-carbonyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249180
2-[1-(thiophene-3-carbonyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249236
2-[1-(2-methylbenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249084
2-[1-(4-tert-butylbenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249089
2-[1-(2-phenylbutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249169
2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249181
2-[1-(3,4-diethoxybenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249102

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile?
The IUPAC name of 2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile (CID 122249080) is 2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile.
What is the SMILES notation for 2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile?
The canonical SMILES for 2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile is N#Cc1cccnc1OC1CN(C(=O)CCCCl)C1.
What is the InChIKey of 2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile?
The InChIKey is ZOMYTDFGBSLCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-5-1-4-12(18)17-8-11(9-17)19-13-10(7-15)3-2-6-16-13/h2-3,6,11H,1,4-5,8-9H2.
What are the key properties of 2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile?
2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile has a molecular weight of 279.73 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile is sourced from PubChem (CID 122249080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).