cyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride

C17H19ClFeN2O4 — CID 161301405

IUPACcyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride
SMILESCl.O=C(O)CN(Cc1ccc[cH-]1)N1C(=O)CCC1=O.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C12H13N2O4.C5H5.ClH.Fe/c15-10-5-6-11(16)14(10)13(8-12(17)18)7-9-3-1-2-4-9;1-2-4-5-3-1;;/h1-4H,5-8H2,(H,17,18);1-5H;1H;/q2*-1;;+2
InChIKeySXPGVFGCNSFGPZ-UHFFFAOYSA-N
MW406.65 g/mol
LogP2.18
Rot. Bonds5

About cyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride

cyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride (PubChem CID 161301405) has the molecular formula C17H19ClFeN2O4 and a molecular weight of 406.65 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride
PubChem CID161301405
Molecular FormulaC17H19ClFeN2O4
Molecular Weight406.65 g/mol
Exact Mass406.04
IUPAC Namecyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride
SMILESCl.O=C(O)CN(Cc1ccc[cH-]1)N1C(=O)CCC1=O.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C12H13N2O4.C5H5.ClH.Fe/c15-10-5-6-11(16)14(10)13(8-12(17)18)7-9-3-1-2-4-9;1-2-4-5-3-1;;/h1-4H,5-8H2,(H,17,18);1-5H;1H;/q2*-1;;+2
InChIKeySXPGVFGCNSFGPZ-UHFFFAOYSA-N
XLogP2.18
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.65
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride?
The IUPAC name of cyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride (CID 161301405) is cyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride is Cl.O=C(O)CN(Cc1ccc[cH-]1)N1C(=O)CCC1=O.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride?
The InChIKey is SXPGVFGCNSFGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2O4.C5H5.ClH.Fe/c15-10-5-6-11(16)14(10)13(8-12(17)18)7-9-3-1-2-4-9;1-2-4-5-3-1;;/h1-4H,5-8H2,(H,17,18);1-5H;1H;/q2*-1;;+2.
What are the key properties of cyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride?
cyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride has a molecular weight of 406.65 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride is sourced from PubChem (CID 161301405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).