methyl 3-(4,6-dichloro-3-pyridinyl)-3-oxopropanoate

C9H7Cl2NO3 — CID 155977710

IUPACmethyl 3-(4,6-dichloro-3-pyridinyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cnc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2NO3/c1-15-9(14)3-7(13)5-4-12-8(11)2-6(5)10/h2,4H,3H2,1H3
InChIKeySFEHETKKBUVWCJ-UHFFFAOYSA-N
MW248.06 g/mol
LogP2.13
Rot. Bonds3

About methyl 3-(4,6-dichloro-3-pyridinyl)-3-oxopropanoate

methyl 3-(4,6-dichloro-3-pyridinyl)-3-oxopropanoate (PubChem CID 155977710) has the molecular formula C9H7Cl2NO3 and a molecular weight of 248.06 g/mol. Its IUPAC name is methyl 3-(4,6-dichloro-3-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4,6-dichloro-3-pyridinyl)-3-oxopropanoate
PubChem CID155977710
Molecular FormulaC9H7Cl2NO3
Molecular Weight248.06 g/mol
Exact Mass246.98
IUPAC Namemethyl 3-(4,6-dichloro-3-pyridinyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cnc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2NO3/c1-15-9(14)3-7(13)5-4-12-8(11)2-6(5)10/h2,4H,3H2,1H3
InChIKeySFEHETKKBUVWCJ-UHFFFAOYSA-N
XLogP2.13
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.06
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,6-dichloro-3-pyridinyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4,6-dichloro-3-pyridinyl)-3-oxopropanoate (CID 155977710) is methyl 3-(4,6-dichloro-3-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4,6-dichloro-3-pyridinyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4,6-dichloro-3-pyridinyl)-3-oxopropanoate is COC(=O)CC(=O)c1cnc(Cl)cc1Cl.
What is the InChIKey of methyl 3-(4,6-dichloro-3-pyridinyl)-3-oxopropanoate?
The InChIKey is SFEHETKKBUVWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO3/c1-15-9(14)3-7(13)5-4-12-8(11)2-6(5)10/h2,4H,3H2,1H3.
What are the key properties of methyl 3-(4,6-dichloro-3-pyridinyl)-3-oxopropanoate?
methyl 3-(4,6-dichloro-3-pyridinyl)-3-oxopropanoate has a molecular weight of 248.06 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,6-dichloro-3-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 155977710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).