ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate

C10H9Cl2FN2O2 — CID 23726678

IUPACethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate
SMILES[H]/N=C(\CC(=O)OCC)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C10H9Cl2FN2O2/c1-2-17-8(16)4-7(14)5-3-6(13)10(12)15-9(5)11/h3,14H,2,4H2,1H3/b14-7+
InChIKeyOTQJOUZFYCLDRX-VGOFMYFVSA-N
MW279.10 g/mol
LogP2.85
Rot. Bonds4

About ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate

ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate (PubChem CID 23726678) has the molecular formula C10H9Cl2FN2O2 and a molecular weight of 279.10 g/mol. Its IUPAC name is ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate
PubChem CID23726678
Molecular FormulaC10H9Cl2FN2O2
Molecular Weight279.10 g/mol
Exact Mass278.00
IUPAC Nameethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate
SMILES[H]/N=C(\CC(=O)OCC)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C10H9Cl2FN2O2/c1-2-17-8(16)4-7(14)5-3-6(13)10(12)15-9(5)11/h3,14H,2,4H2,1H3/b14-7+
InChIKeyOTQJOUZFYCLDRX-VGOFMYFVSA-N
XLogP2.85
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.10
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2,6-dichloro-5-fluoro-beta-oxo-3-pyridinepropionate
CID 2733708
Ethyl 2,6-dichloro-5-fluoronicotinylacetate
CID 34174405
Ethyl 2,6-dichloro-alpha-diazo-5-fluoro-beta-oxo-3-pyridinepropanoate
CID 101590834
ethyl (E)-2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate
CID 21694764
Ethyl 4-(2,6-dichloro-5-fluoropyridin-3-yl)-3-oxobutanoate
CID 34174602
Ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(4-fluorophenyl)iminopropanoate
CID 53825440
Ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate
CID 54270432
Ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate
CID 54362947
(6-Chloro-3-cyano-5-fluoro-pyridin-2-yl)-acetic acid methyl ester
CID 58936497
Ethyl [6-chloro-3-(trifluoromethyl)pyridin-2-YL]acetate
CID 72217216
Ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-oxopropanoate
CID 88073890
2-[(2,6-Dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid
CID 88633715

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate?
The IUPAC name of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate (CID 23726678) is ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate.
What is the SMILES notation for ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate?
The canonical SMILES for ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate is [H]/N=C(\CC(=O)OCC)c1cc(F)c(Cl)nc1Cl.
What is the InChIKey of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate?
The InChIKey is OTQJOUZFYCLDRX-VGOFMYFVSA-N. The full InChI is InChI=1S/C10H9Cl2FN2O2/c1-2-17-8(16)4-7(14)5-3-6(13)10(12)15-9(5)11/h3,14H,2,4H2,1H3/b14-7+.
What are the key properties of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate?
ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate has a molecular weight of 279.10 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate is sourced from PubChem (CID 23726678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).