methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate

C9H7ClFNO2 — CID 169478798

IUPACmethyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ncc(Cl)cc1F
InChIInChI=1S/C9H7ClFNO2/c1-14-9(13)3-2-8-7(11)4-6(10)5-12-8/h2-5H,1H3
InChIKeyYNPBPASTOVKAHZ-UHFFFAOYSA-N
MW215.61 g/mol
LogP2.06
Rot. Bonds2

About methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate

methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate (PubChem CID 169478798) has the molecular formula C9H7ClFNO2 and a molecular weight of 215.61 g/mol. Its IUPAC name is methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate
PubChem CID169478798
Molecular FormulaC9H7ClFNO2
Molecular Weight215.61 g/mol
Exact Mass215.01
IUPAC Namemethyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ncc(Cl)cc1F
InChIInChI=1S/C9H7ClFNO2/c1-14-9(13)3-2-8-7(11)4-6(10)5-12-8/h2-5H,1H3
InChIKeyYNPBPASTOVKAHZ-UHFFFAOYSA-N
XLogP2.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.61
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate?
The IUPAC name of methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate (CID 169478798) is methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate is COC(=O)C=Cc1ncc(Cl)cc1F.
What is the InChIKey of methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate?
The InChIKey is YNPBPASTOVKAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO2/c1-14-9(13)3-2-8-7(11)4-6(10)5-12-8/h2-5H,1H3.
What are the key properties of methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate?
methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate has a molecular weight of 215.61 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 169478798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).