methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride

C8H9ClFNO2 — CID 170172084

IUPACmethyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride
SMILESCOC(=O)/C=C1\C=CN=CC1F.Cl
InChIInChI=1S/C8H8FNO2.ClH/c1-12-8(11)4-6-2-3-10-5-7(6)9;/h2-5,7H,1H3;1H/b6-4+;
InChIKeyRBAMFNLQQOALHZ-CVDVRWGVSA-N
MW205.62 g/mol
LogP1.44
Rot. Bonds1

About methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride

methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride (PubChem CID 170172084) has the molecular formula C8H9ClFNO2 and a molecular weight of 205.62 g/mol. Its IUPAC name is methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride
PubChem CID170172084
Molecular FormulaC8H9ClFNO2
Molecular Weight205.62 g/mol
Exact Mass205.03
IUPAC Namemethyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride
SMILESCOC(=O)/C=C1\C=CN=CC1F.Cl
InChIInChI=1S/C8H8FNO2.ClH/c1-12-8(11)4-6-2-3-10-5-7(6)9;/h2-5,7H,1H3;1H/b6-4+;
InChIKeyRBAMFNLQQOALHZ-CVDVRWGVSA-N
XLogP1.44
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.62
LogP ≤ 51.44
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 (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride?
The IUPAC name of methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride (CID 170172084) is methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride.
What is the SMILES notation for methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride?
The canonical SMILES for methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride is COC(=O)/C=C1\C=CN=CC1F.Cl.
What is the InChIKey of methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride?
The InChIKey is RBAMFNLQQOALHZ-CVDVRWGVSA-N. The full InChI is InChI=1S/C8H8FNO2.ClH/c1-12-8(11)4-6-2-3-10-5-7(6)9;/h2-5,7H,1H3;1H/b6-4+;.
What are the key properties of methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride?
methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride has a molecular weight of 205.62 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3-fluoro-3H-pyridin-4-ylidene)acetate;hydrochloride is sourced from PubChem (CID 170172084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).