4-[5-(chloromethyl)-3-methyl-2-pyridinyl]morpholine-2-carbonitrile

C12H14ClN3O — CID 80629448

IUPAC4-[5-(chloromethyl)-3-methyl-2-pyridinyl]morpholine-2-carbonitrile
SMILESCc1cc(CCl)cnc1N1CCOC(C#N)C1
InChIInChI=1S/C12H14ClN3O/c1-9-4-10(5-13)7-15-12(9)16-2-3-17-11(6-14)8-16/h4,7,11H,2-3,5,8H2,1H3
InChIKeyRAXVSLFFCBARPM-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.86
Rot. Bonds2

About 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]morpholine-2-carbonitrile

4-[5-(chloromethyl)-3-methyl-2-pyridinyl]morpholine-2-carbonitrile (PubChem CID 80629448) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[5-(chloromethyl)-3-methyl-2-pyridinyl]morpholine-2-carbonitrile
PubChem CID80629448
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-[5-(chloromethyl)-3-methyl-2-pyridinyl]morpholine-2-carbonitrile
SMILESCc1cc(CCl)cnc1N1CCOC(C#N)C1
InChIInChI=1S/C12H14ClN3O/c1-9-4-10(5-13)7-15-12(9)16-2-3-17-11(6-14)8-16/h4,7,11H,2-3,5,8H2,1H3
InChIKeyRAXVSLFFCBARPM-UHFFFAOYSA-N
XLogP1.86
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.86
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

6-Morpholinonicotinonitrile
CID 2737021
2-(Morpholin-4-yl)pyridine-3-carbonitrile
CID 2763852
(2-(Morpholin-4-yl)pyridin-3-yl)methanamine
CID 16790303
4-(5-(Trifluoromethyl)pyridin-2-yl)morpholine
CID 764917
(5-Methyl-6-morpholinopyridin-3-yl)boronic acid
CID 43819155
4-(3-Chloropyridin-2-yl)morpholine
CID 2815854
(6-(Morpholin-4-yl)pyridin-3-yl)methanamine
CID 16227380
(5-Methyl-6-morpholin-4-ylpyridin-3-yl)boronic acid hydrochloride
CID 43819154
4-(3-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)morpholine
CID 44755180
[6-(Morpholin-4-yl)pyridin-3-yl]methanamine dihydrochloride
CID 45792229
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-morpholin-4-ylmethanimine
CID 2801651
2,6-Dimethyl-4-[5-(trifluoromethyl)pyridin-2-yl]morpholine
CID 4342950

Frequently Asked Questions

What is the IUPAC name of 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]morpholine-2-carbonitrile (CID 80629448) is 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]morpholine-2-carbonitrile is Cc1cc(CCl)cnc1N1CCOC(C#N)C1.
What is the InChIKey of 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]morpholine-2-carbonitrile?
The InChIKey is RAXVSLFFCBARPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-9-4-10(5-13)7-15-12(9)16-2-3-17-11(6-14)8-16/h4,7,11H,2-3,5,8H2,1H3.
What are the key properties of 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]morpholine-2-carbonitrile?
4-[5-(chloromethyl)-3-methyl-2-pyridinyl]morpholine-2-carbonitrile has a molecular weight of 251.72 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]morpholine-2-carbonitrile is sourced from PubChem (CID 80629448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).