2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]acetyl chloride

C13H12ClFN4O — CID 176988472

IUPAC2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]acetyl chloride
SMILESC=C1NC(N/N=C/c2ccc(F)cc2)=NC1CC(=O)Cl
InChIInChI=1S/C13H12ClFN4O/c1-8-11(6-12(14)20)18-13(17-8)19-16-7-9-2-4-10(15)5-3-9/h2-5,7,11H,1,6H2,(H2,17,18,19)/b16-7+
InChIKeySEBLWHBTPHEEOE-FRKPEAEDSA-N
MW294.72 g/mol
LogP1.75
Rot. Bonds4

About 2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]acetyl chloride

2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]acetyl chloride (PubChem CID 176988472) has the molecular formula C13H12ClFN4O and a molecular weight of 294.72 g/mol. Its IUPAC name is 2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]acetyl chloride.

Molecular Properties

Compound Name2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]acetyl chloride
PubChem CID176988472
Molecular FormulaC13H12ClFN4O
Molecular Weight294.72 g/mol
Exact Mass294.07
IUPAC Name2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]acetyl chloride
SMILESC=C1NC(N/N=C/c2ccc(F)cc2)=NC1CC(=O)Cl
InChIInChI=1S/C13H12ClFN4O/c1-8-11(6-12(14)20)18-13(17-8)19-16-7-9-2-4-10(15)5-3-9/h2-5,7,11H,1,6H2,(H2,17,18,19)/b16-7+
InChIKeySEBLWHBTPHEEOE-FRKPEAEDSA-N
XLogP1.75
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[(2,6-Difluorophenyl)methylidene]hydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl chloride
CID 176297125
2-[2-[(2E)-2-[(2,6-difluorophenyl)methylidene]hydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl chloride
CID 176297127
2-[2-[2-[(4-Fluorophenyl)methylidene]hydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl chloride
CID 176297154
2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl chloride
CID 176297167
4-(2-chloroprop-2-enyl)-N-[(E)-(2,6-difluorophenyl)methylideneamino]-5-methylidene-1,4-dihydroimidazol-2-amine
CID 176988456
1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]butan-2-one
CID 176988471
1-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one
CID 176988483
2-[2-[2-[(4-Methylphenyl)methylidene]hydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl chloride
CID 176297114
2-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]acetyl chloride
CID 176297169
4-(2-chloroprop-2-enyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,4-dihydroimidazol-5-one
CID 176988438

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]acetyl chloride?
The IUPAC name of 2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]acetyl chloride (CID 176988472) is 2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]acetyl chloride.
What is the SMILES notation for 2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]acetyl chloride?
The canonical SMILES for 2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]acetyl chloride is C=C1NC(N/N=C/c2ccc(F)cc2)=NC1CC(=O)Cl.
What is the InChIKey of 2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]acetyl chloride?
The InChIKey is SEBLWHBTPHEEOE-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H12ClFN4O/c1-8-11(6-12(14)20)18-13(17-8)19-16-7-9-2-4-10(15)5-3-9/h2-5,7,11H,1,6H2,(H2,17,18,19)/b16-7+.
What are the key properties of 2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]acetyl chloride?
2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]acetyl chloride has a molecular weight of 294.72 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]acetyl chloride is sourced from PubChem (CID 176988472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).