2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid

C9H6Cl2FNO2 — CID 88633715

IUPAC2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid
SMILESC=C(Cc1cc(F)c(Cl)nc1Cl)C(=O)O
InChIInChI=1S/C9H6Cl2FNO2/c1-4(9(14)15)2-5-3-6(12)8(11)13-7(5)10/h3H,1-2H2,(H,14,15)
InChIKeyIGKFZASKHWYDJL-UHFFFAOYSA-N
MW250.06 g/mol
LogP2.71
Rot. Bonds3

About 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid

2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid (PubChem CID 88633715) has the molecular formula C9H6Cl2FNO2 and a molecular weight of 250.06 g/mol. Its IUPAC name is 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid
PubChem CID88633715
Molecular FormulaC9H6Cl2FNO2
Molecular Weight250.06 g/mol
Exact Mass248.98
IUPAC Name2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid
SMILESC=C(Cc1cc(F)c(Cl)nc1Cl)C(=O)O
InChIInChI=1S/C9H6Cl2FNO2/c1-4(9(14)15)2-5-3-6(12)8(11)13-7(5)10/h3H,1-2H2,(H,14,15)
InChIKeyIGKFZASKHWYDJL-UHFFFAOYSA-N
XLogP2.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.06
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid (CID 88633715) is 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid is C=C(Cc1cc(F)c(Cl)nc1Cl)C(=O)O.
What is the InChIKey of 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid?
The InChIKey is IGKFZASKHWYDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2FNO2/c1-4(9(14)15)2-5-3-6(12)8(11)13-7(5)10/h3H,1-2H2,(H,14,15).
What are the key properties of 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid?
2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid has a molecular weight of 250.06 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 88633715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).