methyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate

C12H11F2NO3 — CID 142057695

IUPACmethyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate
SMILES[H]/N=C(C(\C(=O)OC)=C(\C)O)/c1c(F)cccc1F
InChIInChI=1S/C12H11F2NO3/c1-6(16)9(12(17)18-2)11(15)10-7(13)4-3-5-8(10)14/h3-5,15-16H,1-2H3/b9-6+,15-11+
InChIKeySSONWMHMADMKLT-AOLDMILESA-N
MW255.22 g/mol
LogP2.34
Rot. Bonds3

About methyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate

methyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate (PubChem CID 142057695) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is methyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate
PubChem CID142057695
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Namemethyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate
SMILES[H]/N=C(C(\C(=O)OC)=C(\C)O)/c1c(F)cccc1F
InChIInChI=1S/C12H11F2NO3/c1-6(16)9(12(17)18-2)11(15)10-7(13)4-3-5-8(10)14/h3-5,15-16H,1-2H3/b9-6+,15-11+
InChIKeySSONWMHMADMKLT-AOLDMILESA-N
XLogP2.34
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate (CID 142057695) is methyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate is [H]/N=C(C(\C(=O)OC)=C(\C)O)/c1c(F)cccc1F.
What is the InChIKey of methyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate?
The InChIKey is SSONWMHMADMKLT-AOLDMILESA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-6(16)9(12(17)18-2)11(15)10-7(13)4-3-5-8(10)14/h3-5,15-16H,1-2H3/b9-6+,15-11+.
What are the key properties of methyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate?
methyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate has a molecular weight of 255.22 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(2,6-difluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 142057695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).