2-cyclopenta-2,4-dien-1-yl-4-methyl-1,3,2-oxazaborolidine;cyclopentane;iron

C13H16BFeNO-6 — CID 16685926

IUPAC2-cyclopenta-2,4-dien-1-yl-4-methyl-1,3,2-oxazaborolidine;cyclopentane;iron
SMILESCC1COB([c-]2cccc2)N1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C8H11BNO.C5H5.Fe/c1-7-6-11-9(10-7)8-4-2-3-5-8;1-2-4-5-3-1;/h2-5,7,10H,6H2,1H3;1-5H;/q-1;-5;
InChIKeyWECNMWQDJUQUDE-UHFFFAOYSA-N
MW268.93 g/mol
LogP1.51
Rot. Bonds1

About 2-cyclopenta-2,4-dien-1-yl-4-methyl-1,3,2-oxazaborolidine;cyclopentane;iron

2-cyclopenta-2,4-dien-1-yl-4-methyl-1,3,2-oxazaborolidine;cyclopentane;iron (PubChem CID 16685926) has the molecular formula C13H16BFeNO-6 and a molecular weight of 268.93 g/mol. Its IUPAC name is 2-cyclopenta-2,4-dien-1-yl-4-methyl-1,3,2-oxazaborolidine;cyclopentane;iron.

Molecular Properties

Compound Name2-cyclopenta-2,4-dien-1-yl-4-methyl-1,3,2-oxazaborolidine;cyclopentane;iron
PubChem CID16685926
Molecular FormulaC13H16BFeNO-6
Molecular Weight268.93 g/mol
Exact Mass269.07
IUPAC Name2-cyclopenta-2,4-dien-1-yl-4-methyl-1,3,2-oxazaborolidine;cyclopentane;iron
SMILESCC1COB([c-]2cccc2)N1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C8H11BNO.C5H5.Fe/c1-7-6-11-9(10-7)8-4-2-3-5-8;1-2-4-5-3-1;/h2-5,7,10H,6H2,1H3;1-5H;/q-1;-5;
InChIKeyWECNMWQDJUQUDE-UHFFFAOYSA-N
XLogP1.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.93
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-cyclopenta-2,4-dien-1-yl-4-methyl-1,3,2-oxazaborolidine;cyclopentane;iron?
The IUPAC name of 2-cyclopenta-2,4-dien-1-yl-4-methyl-1,3,2-oxazaborolidine;cyclopentane;iron (CID 16685926) is 2-cyclopenta-2,4-dien-1-yl-4-methyl-1,3,2-oxazaborolidine;cyclopentane;iron.
What is the SMILES notation for 2-cyclopenta-2,4-dien-1-yl-4-methyl-1,3,2-oxazaborolidine;cyclopentane;iron?
The canonical SMILES for 2-cyclopenta-2,4-dien-1-yl-4-methyl-1,3,2-oxazaborolidine;cyclopentane;iron is CC1COB([c-]2cccc2)N1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 2-cyclopenta-2,4-dien-1-yl-4-methyl-1,3,2-oxazaborolidine;cyclopentane;iron?
The InChIKey is WECNMWQDJUQUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BNO.C5H5.Fe/c1-7-6-11-9(10-7)8-4-2-3-5-8;1-2-4-5-3-1;/h2-5,7,10H,6H2,1H3;1-5H;/q-1;-5;.
What are the key properties of 2-cyclopenta-2,4-dien-1-yl-4-methyl-1,3,2-oxazaborolidine;cyclopentane;iron?
2-cyclopenta-2,4-dien-1-yl-4-methyl-1,3,2-oxazaborolidine;cyclopentane;iron has a molecular weight of 268.93 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-2,4-dien-1-yl-4-methyl-1,3,2-oxazaborolidine;cyclopentane;iron is sourced from PubChem (CID 16685926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).