benzene-1,4-dicarboximidate;iron(2+);hydrochloride

C8H7ClFeN2O2 — CID 175040319

IUPACbenzene-1,4-dicarboximidate;iron(2+);hydrochloride
SMILESCl.[Fe+2].[H]/N=C(\[O-])c1ccc(/C([O-])=N/[H])cc1
InChIInChI=1S/C8H8N2O2.ClH.Fe/c9-7(11)5-1-2-6(4-3-5)8(10)12;;/h1-4H,(H2,9,11)(H2,10,12);1H;/q;;+2/p-2
InChIKeyVPLQOYYDCARVOW-UHFFFAOYSA-L
MW254.45 g/mol
LogP-0.52
Rot. Bonds2

About benzene-1,4-dicarboximidate;iron(2+);hydrochloride

benzene-1,4-dicarboximidate;iron(2+);hydrochloride (PubChem CID 175040319) has the molecular formula C8H7ClFeN2O2 and a molecular weight of 254.45 g/mol. Its IUPAC name is benzene-1,4-dicarboximidate;iron(2+);hydrochloride.

Molecular Properties

Compound Namebenzene-1,4-dicarboximidate;iron(2+);hydrochloride
PubChem CID175040319
Molecular FormulaC8H7ClFeN2O2
Molecular Weight254.45 g/mol
Exact Mass253.95
IUPAC Namebenzene-1,4-dicarboximidate;iron(2+);hydrochloride
SMILESCl.[Fe+2].[H]/N=C(\[O-])c1ccc(/C([O-])=N/[H])cc1
InChIInChI=1S/C8H8N2O2.ClH.Fe/c9-7(11)5-1-2-6(4-3-5)8(10)12;;/h1-4H,(H2,9,11)(H2,10,12);1H;/q;;+2/p-2
InChIKeyVPLQOYYDCARVOW-UHFFFAOYSA-L
XLogP-0.52
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.45
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-methylpyridin-1-ium-4-carboximidate
CID 24984335
4-[(4-methylphenyl)sulfonylamino]benzenecarboximidate
CID 4744543
1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride
CID 138399202
sodium 6-(2-oxohydrazinyl)pyridine-3-carboximidate
CID 42622052
3-[methyl(methylsulfanyl)amino]benzenecarboximidate
CID 170616678
1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide
CID 171374505
1-benzylquinolin-1-ium-3-carboximidate;hydrochloride
CID 171374928
1-(4-methylphenyl)ethanimine;hydrochloride
CID 131845076
2-acetyl-5-(3-acetyl-4-carbamoylbenzoyl)benzenecarboximidate
CID 163438886
1-hexylpyridin-1-ium-3-carboximidate;hydrobromide
CID 138398928
6,7-dibromonaphthalene-2-carboximidamide;hydrochloride
CID 121232084
methane;1-(4-propan-2-ylphenyl)ethanimine
CID 158544524

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-dicarboximidate;iron(2+);hydrochloride?
The IUPAC name of benzene-1,4-dicarboximidate;iron(2+);hydrochloride (CID 175040319) is benzene-1,4-dicarboximidate;iron(2+);hydrochloride.
What is the SMILES notation for benzene-1,4-dicarboximidate;iron(2+);hydrochloride?
The canonical SMILES for benzene-1,4-dicarboximidate;iron(2+);hydrochloride is Cl.[Fe+2].[H]/N=C(\[O-])c1ccc(/C([O-])=N/[H])cc1.
What is the InChIKey of benzene-1,4-dicarboximidate;iron(2+);hydrochloride?
The InChIKey is VPLQOYYDCARVOW-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8N2O2.ClH.Fe/c9-7(11)5-1-2-6(4-3-5)8(10)12;;/h1-4H,(H2,9,11)(H2,10,12);1H;/q;;+2/p-2.
What are the key properties of benzene-1,4-dicarboximidate;iron(2+);hydrochloride?
benzene-1,4-dicarboximidate;iron(2+);hydrochloride has a molecular weight of 254.45 g/mol, XLogP of -0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-dicarboximidate;iron(2+);hydrochloride is sourced from PubChem (CID 175040319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).