2-[(3,4-difluorophenyl)methylidene]-5-[2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one

C16H16F2N2O — CID 4238177

IUPAC2-[(3,4-difluorophenyl)methylidene]-5-[2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one
SMILESCN(C)N=CC=C1CCC(=Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C16H16F2N2O/c1-20(2)19-8-7-12-4-5-13(16(12)21)9-11-3-6-14(17)15(18)10-11/h3,6-10H,4-5H2,1-2H3
InChIKeyMDOMIBXXKMAANI-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.18
Rot. Bonds3

About 2-[(3,4-difluorophenyl)methylidene]-5-[2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one

2-[(3,4-difluorophenyl)methylidene]-5-[2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one (PubChem CID 4238177) has the molecular formula C16H16F2N2O and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methylidene]-5-[2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methylidene]-5-[2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one
PubChem CID4238177
Molecular FormulaC16H16F2N2O
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name2-[(3,4-difluorophenyl)methylidene]-5-[2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one
SMILESCN(C)N=CC=C1CCC(=Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C16H16F2N2O/c1-20(2)19-8-7-12-4-5-13(16(12)21)9-11-3-6-14(17)15(18)10-11/h3,6-10H,4-5H2,1-2H3
InChIKeyMDOMIBXXKMAANI-UHFFFAOYSA-N
XLogP3.18
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 2-[(3,4-difluorophenyl)methylidene]-5-[2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one?
The IUPAC name of 2-[(3,4-difluorophenyl)methylidene]-5-[2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one (CID 4238177) is 2-[(3,4-difluorophenyl)methylidene]-5-[2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methylidene]-5-[2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one?
The canonical SMILES for 2-[(3,4-difluorophenyl)methylidene]-5-[2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one is CN(C)N=CC=C1CCC(=Cc2ccc(F)c(F)c2)C1=O.
What is the InChIKey of 2-[(3,4-difluorophenyl)methylidene]-5-[2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one?
The InChIKey is MDOMIBXXKMAANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O/c1-20(2)19-8-7-12-4-5-13(16(12)21)9-11-3-6-14(17)15(18)10-11/h3,6-10H,4-5H2,1-2H3.
What are the key properties of 2-[(3,4-difluorophenyl)methylidene]-5-[2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one?
2-[(3,4-difluorophenyl)methylidene]-5-[2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one has a molecular weight of 290.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methylidene]-5-[2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one is sourced from PubChem (CID 4238177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).