cyclopentane;2,3-dihydroxybutanedioic acid;N,N-dimethylcyclopenta-2,4-dien-1-amine;iron

C16H21FeNO6-6 — CID 174812468

IUPACcyclopentane;2,3-dihydroxybutanedioic acid;N,N-dimethylcyclopenta-2,4-dien-1-amine;iron
SMILESCN(C)[c-]1cccc1.O=C(O)C(O)C(O)C(=O)O.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C7H10N.C5H5.C4H6O6.Fe/c1-8(2)7-5-3-4-6-7;1-2-4-5-3-1;5-1(3(7)8)2(6)4(9)10;/h3-6H,1-2H3;1-5H;1-2,5-6H,(H,7,8)(H,9,10);/q-1;-5;;
InChIKeyHTCAALIBOTVGRB-UHFFFAOYSA-N
MW379.19 g/mol
LogP0.75
Rot. Bonds4

About cyclopentane;2,3-dihydroxybutanedioic acid;N,N-dimethylcyclopenta-2,4-dien-1-amine;iron

cyclopentane;2,3-dihydroxybutanedioic acid;N,N-dimethylcyclopenta-2,4-dien-1-amine;iron (PubChem CID 174812468) has the molecular formula C16H21FeNO6-6 and a molecular weight of 379.19 g/mol. Its IUPAC name is cyclopentane;2,3-dihydroxybutanedioic acid;N,N-dimethylcyclopenta-2,4-dien-1-amine;iron.

Molecular Properties

Compound Namecyclopentane;2,3-dihydroxybutanedioic acid;N,N-dimethylcyclopenta-2,4-dien-1-amine;iron
PubChem CID174812468
Molecular FormulaC16H21FeNO6-6
Molecular Weight379.19 g/mol
Exact Mass379.08
IUPAC Namecyclopentane;2,3-dihydroxybutanedioic acid;N,N-dimethylcyclopenta-2,4-dien-1-amine;iron
SMILESCN(C)[c-]1cccc1.O=C(O)C(O)C(O)C(=O)O.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C7H10N.C5H5.C4H6O6.Fe/c1-8(2)7-5-3-4-6-7;1-2-4-5-3-1;5-1(3(7)8)2(6)4(9)10;/h3-6H,1-2H3;1-5H;1-2,5-6H,(H,7,8)(H,9,10);/q-1;-5;;
InChIKeyHTCAALIBOTVGRB-UHFFFAOYSA-N
XLogP0.75
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentane;2,3-dihydroxybutanedioic acid;N,N-dimethylcyclopenta-2,4-dien-1-amine;iron?
The IUPAC name of cyclopentane;2,3-dihydroxybutanedioic acid;N,N-dimethylcyclopenta-2,4-dien-1-amine;iron (CID 174812468) is cyclopentane;2,3-dihydroxybutanedioic acid;N,N-dimethylcyclopenta-2,4-dien-1-amine;iron.
What is the SMILES notation for cyclopentane;2,3-dihydroxybutanedioic acid;N,N-dimethylcyclopenta-2,4-dien-1-amine;iron?
The canonical SMILES for cyclopentane;2,3-dihydroxybutanedioic acid;N,N-dimethylcyclopenta-2,4-dien-1-amine;iron is CN(C)[c-]1cccc1.O=C(O)C(O)C(O)C(=O)O.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;2,3-dihydroxybutanedioic acid;N,N-dimethylcyclopenta-2,4-dien-1-amine;iron?
The InChIKey is HTCAALIBOTVGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N.C5H5.C4H6O6.Fe/c1-8(2)7-5-3-4-6-7;1-2-4-5-3-1;5-1(3(7)8)2(6)4(9)10;/h3-6H,1-2H3;1-5H;1-2,5-6H,(H,7,8)(H,9,10);/q-1;-5;;.
What are the key properties of cyclopentane;2,3-dihydroxybutanedioic acid;N,N-dimethylcyclopenta-2,4-dien-1-amine;iron?
cyclopentane;2,3-dihydroxybutanedioic acid;N,N-dimethylcyclopenta-2,4-dien-1-amine;iron has a molecular weight of 379.19 g/mol, XLogP of 0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;2,3-dihydroxybutanedioic acid;N,N-dimethylcyclopenta-2,4-dien-1-amine;iron is sourced from PubChem (CID 174812468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).