1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one

C14H16Cl2N2O2 — CID 171499540

IUPAC1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)(C)OCC1c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C14H16Cl2N2O2/c1-4-13(19)18-8-14(2,3)20-7-10(18)9-5-11(15)17-12(16)6-9/h4-6,10H,1,7-8H2,2-3H3
InChIKeyXTFUOVNCZRWMCL-UHFFFAOYSA-N
MW315.20 g/mol
LogP3.25
Rot. Bonds2

About 1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one

1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one (PubChem CID 171499540) has the molecular formula C14H16Cl2N2O2 and a molecular weight of 315.20 g/mol. Its IUPAC name is 1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one
PubChem CID171499540
Molecular FormulaC14H16Cl2N2O2
Molecular Weight315.20 g/mol
Exact Mass314.06
IUPAC Name1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)(C)OCC1c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C14H16Cl2N2O2/c1-4-13(19)18-8-14(2,3)20-7-10(18)9-5-11(15)17-12(16)6-9/h4-6,10H,1,7-8H2,2-3H3
InChIKeyXTFUOVNCZRWMCL-UHFFFAOYSA-N
XLogP3.25
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one
CID 171499534
1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one
CID 171499253
1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)prop-2-en-1-one
CID 139021131
1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499358
1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 175632195
tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
CID 170323359
1-[(3R)-3-[3-(5-amino-6-methoxypyrazin-2-yl)-5-chlorophenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499495
1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 171499258
1-[(3R)-3-[3-chloro-5-(4-fluorophenyl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 177307092
1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499419
N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide
CID 178016320
1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499185

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one (CID 171499540) is 1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)(C)OCC1c1cc(Cl)nc(Cl)c1.
What is the InChIKey of 1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one?
The InChIKey is XTFUOVNCZRWMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2/c1-4-13(19)18-8-14(2,3)20-7-10(18)9-5-11(15)17-12(16)6-9/h4-6,10H,1,7-8H2,2-3H3.
What are the key properties of 1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one?
1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one has a molecular weight of 315.20 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 171499540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).