dichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one

C14H19Cl2FeNO — CID 154027027

IUPACdichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one
SMILESCCc1cccc(CC)c1/N=C(\C)C(C)=O.Cl[Fe]Cl
InChIInChI=1S/C14H19NO.2ClH.Fe/c1-5-12-8-7-9-13(6-2)14(12)15-10(3)11(4)16;;;/h7-9H,5-6H2,1-4H3;2*1H;/q;;;+2/p-2/b15-10+;;;
InChIKeyGPXNOBBYXRZFKQ-RJQKUYQSSA-L
MW344.06 g/mol
LogP4.87
Rot. Bonds4

About dichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one

dichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one (PubChem CID 154027027) has the molecular formula C14H19Cl2FeNO and a molecular weight of 344.06 g/mol. Its IUPAC name is dichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one.

Molecular Properties

Compound Namedichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one
PubChem CID154027027
Molecular FormulaC14H19Cl2FeNO
Molecular Weight344.06 g/mol
Exact Mass343.02
IUPAC Namedichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one
SMILESCCc1cccc(CC)c1/N=C(\C)C(C)=O.Cl[Fe]Cl
InChIInChI=1S/C14H19NO.2ClH.Fe/c1-5-12-8-7-9-13(6-2)14(12)15-10(3)11(4)16;;;/h7-9H,5-6H2,1-4H3;2*1H;/q;;;+2/p-2/b15-10+;;;
InChIKeyGPXNOBBYXRZFKQ-RJQKUYQSSA-L
XLogP4.87
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.06
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel
CID 87861081
cobalt(3+);N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichloride
CID 173242790
1-(2,6-diethylphenyl)ethanone
CID 14939611
N-(2,6-diethylphenyl)ethanimine;ethane
CID 177158667
N-(2,6-diethylphenyl)-1-pyridin-2-ylethanimine;nickel(2+)
CID 158562372
3-(2,6-diethylphenyl)imino-1-pyridin-2-ylbutan-1-one
CID 141062715
N-(2-chloro-6-ethylphenyl)acetamide
CID 130011952
cobalt(3+);N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;trichloride
CID 173244594
(2,6-diethylphenyl)-[(Z)-4-(2,6-diethylphenyl)iminopent-2-en-2-yl]azanide;propan-2-ol;zinc
CID 139240491
bis(dichloroiron);bis(N-(2,6-diethylphenyl)-1-(1,10-phenanthrolin-2-yl)methanimine)
CID 158218037
N-[(2-chloro-6-ethylphenyl)methylidene]hydroxylamine
CID 154334394
acetic acid;1,3-diethyl-2-iodobenzene
CID 175748733

Frequently Asked Questions

What is the IUPAC name of dichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one?
The IUPAC name of dichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one (CID 154027027) is dichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one.
What is the SMILES notation for dichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one?
The canonical SMILES for dichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one is CCc1cccc(CC)c1/N=C(\C)C(C)=O.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one?
The InChIKey is GPXNOBBYXRZFKQ-RJQKUYQSSA-L. The full InChI is InChI=1S/C14H19NO.2ClH.Fe/c1-5-12-8-7-9-13(6-2)14(12)15-10(3)11(4)16;;;/h7-9H,5-6H2,1-4H3;2*1H;/q;;;+2/p-2/b15-10+;;;.
What are the key properties of dichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one?
dichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one has a molecular weight of 344.06 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one is sourced from PubChem (CID 154027027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).