2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile

C13H14ClN3O — CID 83076239

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile
SMILESN#Cc1cc(Cl)nc(N2CCOC3CCCC32)c1
InChIInChI=1S/C13H14ClN3O/c14-12-6-9(8-15)7-13(16-12)17-4-5-18-11-3-1-2-10(11)17/h6-7,10-11H,1-5H2
InChIKeyJBXPEULTJBPFTQ-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.36
Rot. Bonds1

About 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile (PubChem CID 83076239) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile
PubChem CID83076239
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile
SMILESN#Cc1cc(Cl)nc(N2CCOC3CCCC32)c1
InChIInChI=1S/C13H14ClN3O/c14-12-6-9(8-15)7-13(16-12)17-4-5-18-11-3-1-2-10(11)17/h6-7,10-11H,1-5H2
InChIKeyJBXPEULTJBPFTQ-UHFFFAOYSA-N
XLogP2.36
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.36
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

4-[6-Chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylmorpholine
CID 102715413
(2R)-4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-methylmorpholine
CID 151717978
(2S,6R)-4-(6-chloro-3-fluoro-4-methyl-2-pyridinyl)-2,6-dimethylmorpholine
CID 176227337
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79764929
4-[6-Chloro-4-(trifluoromethyl)-2-pyridinyl]-2,6-dimethylmorpholine
CID 102715412
4-[6-Chloro-4-(trifluoromethyl)-2-pyridinyl]-2,5-dimethylmorpholine
CID 102715513
4-[6-Chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethylmorpholine
CID 102715519
4-[6-Chloro-4-(trifluoromethyl)-2-pyridinyl]-3-ethylmorpholine
CID 102715537
4-[6-Chloro-4-(trifluoromethyl)-2-pyridinyl]-5-ethyl-2-methylmorpholine
CID 102715591
6-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine
CID 102715598
2-Chloro-6-(3-propoxypiperidin-1-yl)-4-(trifluoromethyl)pyridine
CID 102715699
2-Chloro-6-(3-ethoxypiperidin-1-yl)-4-(trifluoromethyl)pyridine
CID 102715700

Frequently Asked Questions

What is the IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile (CID 83076239) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile is N#Cc1cc(Cl)nc(N2CCOC3CCCC32)c1.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile?
The InChIKey is JBXPEULTJBPFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c14-12-6-9(8-15)7-13(16-12)17-4-5-18-11-3-1-2-10(11)17/h6-7,10-11H,1-5H2.
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile has a molecular weight of 263.73 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile is sourced from PubChem (CID 83076239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).