methyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate

C9H12FNO3 — CID 168972185

IUPACmethyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate
SMILESCOC(=O)C(=C\O)/C=C/C=N/CCF
InChIInChI=1S/C9H12FNO3/c1-14-9(13)8(7-12)3-2-5-11-6-4-10/h2-3,5,7,12H,4,6H2,1H3/b3-2+,8-7-,11-5+
InChIKeyNHQBEYSUOFPTNW-LBEQBQMJSA-N
MW201.20 g/mol
LogP1.20
Rot. Bonds5

About methyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate

methyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate (PubChem CID 168972185) has the molecular formula C9H12FNO3 and a molecular weight of 201.20 g/mol. Its IUPAC name is methyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate.

Molecular Properties

Compound Namemethyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate
PubChem CID168972185
Molecular FormulaC9H12FNO3
Molecular Weight201.20 g/mol
Exact Mass201.08
IUPAC Namemethyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate
SMILESCOC(=O)C(=C\O)/C=C/C=N/CCF
InChIInChI=1S/C9H12FNO3/c1-14-9(13)8(7-12)3-2-5-11-6-4-10/h2-3,5,7,12H,4,6H2,1H3/b3-2+,8-7-,11-5+
InChIKeyNHQBEYSUOFPTNW-LBEQBQMJSA-N
XLogP1.20
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-methylidene-5-propyliminopent-3-enoate
CID 123424378
Ethyl 2-methylidene-5-propyliminopent-3-enoate
CID 123596529
Methyl 5-butylimino-2-methylidenepent-3-enoate
CID 123781237
methyl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133394
ethyl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133552
methyl (Z,2E)-2-(2-methyliminoethylidene)pent-3-enoate
CID 124133595
methyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate
CID 148409412
ethyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate
CID 153218299
methyl (Z)-2-methylidene-5-methyliminopent-3-enoate
CID 155472196
methyl (Z)-5-ethylimino-2-methylidenepent-3-enoate
CID 155472197
ethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate
CID 155472200
ethyl (Z)-2-methylidene-5-propyliminopent-3-enoate
CID 155472202

Frequently Asked Questions

What is the IUPAC name of methyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate?
The IUPAC name of methyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate (CID 168972185) is methyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate.
What is the SMILES notation for methyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate?
The canonical SMILES for methyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate is COC(=O)C(=C\O)/C=C/C=N/CCF.
What is the InChIKey of methyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate?
The InChIKey is NHQBEYSUOFPTNW-LBEQBQMJSA-N. The full InChI is InChI=1S/C9H12FNO3/c1-14-9(13)8(7-12)3-2-5-11-6-4-10/h2-3,5,7,12H,4,6H2,1H3/b3-2+,8-7-,11-5+.
What are the key properties of methyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate?
methyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate has a molecular weight of 201.20 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2Z)-5-(2-fluoroethylimino)-2-(hydroxymethylidene)pent-3-enoate is sourced from PubChem (CID 168972185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).