dimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate

C12H13FN2O4 — CID 134996295

IUPACdimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate
SMILESCOC(=O)C(=CNNc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C12H13FN2O4/c1-18-11(16)10(12(17)19-2)7-14-15-9-5-3-8(13)4-6-9/h3-7,14-15H,1-2H3
InChIKeyAEQKABAMDYTVQT-UHFFFAOYSA-N
MW268.24 g/mol
LogP0.97
Rot. Bonds5

About dimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate

dimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate (PubChem CID 134996295) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is dimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate
PubChem CID134996295
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Namedimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate
SMILESCOC(=O)C(=CNNc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C12H13FN2O4/c1-18-11(16)10(12(17)19-2)7-14-15-9-5-3-8(13)4-6-9/h3-7,14-15H,1-2H3
InChIKeyAEQKABAMDYTVQT-UHFFFAOYSA-N
XLogP0.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate (CID 134996295) is dimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate is COC(=O)C(=CNNc1ccc(F)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate?
The InChIKey is AEQKABAMDYTVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c1-18-11(16)10(12(17)19-2)7-14-15-9-5-3-8(13)4-6-9/h3-7,14-15H,1-2H3.
What are the key properties of dimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate?
dimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate has a molecular weight of 268.24 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate is sourced from PubChem (CID 134996295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).