methyl (E)-2-(2-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate

C12H12FNO3 — CID 142057721

IUPACmethyl (E)-2-(2-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate
SMILES[H]/N=C(C(\C(=O)OC)=C(\C)O)/c1ccccc1F
InChIInChI=1S/C12H12FNO3/c1-7(15)10(12(16)17-2)11(14)8-5-3-4-6-9(8)13/h3-6,14-15H,1-2H3/b10-7+,14-11-
InChIKeyLARGMEUBJAYGDN-KSMSJBKCSA-N
MW237.23 g/mol
LogP2.20
Rot. Bonds3

About methyl (E)-2-(2-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate

methyl (E)-2-(2-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate (PubChem CID 142057721) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl (E)-2-(2-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate
PubChem CID142057721
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Namemethyl (E)-2-(2-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate
SMILES[H]/N=C(C(\C(=O)OC)=C(\C)O)/c1ccccc1F
InChIInChI=1S/C12H12FNO3/c1-7(15)10(12(16)17-2)11(14)8-5-3-4-6-9(8)13/h3-6,14-15H,1-2H3/b10-7+,14-11-
InChIKeyLARGMEUBJAYGDN-KSMSJBKCSA-N
XLogP2.20
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.20
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(2-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-(2-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate (CID 142057721) is methyl (E)-2-(2-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-(2-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-(2-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate is [H]/N=C(C(\C(=O)OC)=C(\C)O)/c1ccccc1F.
What is the InChIKey of methyl (E)-2-(2-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate?
The InChIKey is LARGMEUBJAYGDN-KSMSJBKCSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-7(15)10(12(16)17-2)11(14)8-5-3-4-6-9(8)13/h3-6,14-15H,1-2H3/b10-7+,14-11-.
What are the key properties of methyl (E)-2-(2-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate?
methyl (E)-2-(2-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate has a molecular weight of 237.23 g/mol, XLogP of 2.20, 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-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 142057721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).