methyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate

C9H6ClFN2O2 — CID 172634651

IUPACmethyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cnc(Cl)c(F)c1N
InChIInChI=1S/C9H6ClFN2O2/c1-15-6(14)3-2-5-4-13-9(10)7(11)8(5)12/h4H,1H3,(H2,12,13)
InChIKeyLVSMBURKXYIWEG-UHFFFAOYSA-N
MW228.61 g/mol
LogP0.98
Rot. Bonds

About methyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate

methyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate (PubChem CID 172634651) has the molecular formula C9H6ClFN2O2 and a molecular weight of 228.61 g/mol. Its IUPAC name is methyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate
PubChem CID172634651
Molecular FormulaC9H6ClFN2O2
Molecular Weight228.61 g/mol
Exact Mass228.01
IUPAC Namemethyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cnc(Cl)c(F)c1N
InChIInChI=1S/C9H6ClFN2O2/c1-15-6(14)3-2-5-4-13-9(10)7(11)8(5)12/h4H,1H3,(H2,12,13)
InChIKeyLVSMBURKXYIWEG-UHFFFAOYSA-N
XLogP0.98
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.61
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate?
The IUPAC name of methyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate (CID 172634651) is methyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate?
The canonical SMILES for methyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate is COC(=O)C#Cc1cnc(Cl)c(F)c1N.
What is the InChIKey of methyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate?
The InChIKey is LVSMBURKXYIWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN2O2/c1-15-6(14)3-2-5-4-13-9(10)7(11)8(5)12/h4H,1H3,(H2,12,13).
What are the key properties of methyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate?
methyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate has a molecular weight of 228.61 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate is sourced from PubChem (CID 172634651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).