2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride

C17H20Cl2NZr- — CID 173102900

IUPAC2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CC1=CC[C-]=C1.CC1=NC2=CC=CC2=C1.[Cl-].[Cl-]
InChIInChI=1S/C8H7N.C6H7.C3H6.2ClH.Zr/c1-6-5-7-3-2-4-8(7)9-6;1-6-4-2-3-5-6;1-3-2;;;/h2-5H,1H3;4-5H,2H2,1H3;1-2H3;2*1H;/q;-1;;;;+2/p-2
InChIKeyPDKYSGALPFKATA-UHFFFAOYSA-L
MW400.48 g/mol
LogP-1.71
Rot. Bonds

About 2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride

2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 173102900) has the molecular formula C17H20Cl2NZr- and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride
PubChem CID173102900
Molecular FormulaC17H20Cl2NZr-
Molecular Weight400.48 g/mol
Exact Mass398.00
IUPAC Name2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CC1=CC[C-]=C1.CC1=NC2=CC=CC2=C1.[Cl-].[Cl-]
InChIInChI=1S/C8H7N.C6H7.C3H6.2ClH.Zr/c1-6-5-7-3-2-4-8(7)9-6;1-6-4-2-3-5-6;1-3-2;;;/h2-5H,1H3;4-5H,2H2,1H3;1-2H3;2*1H;/q;-1;;;;+2/p-2
InChIKeyPDKYSGALPFKATA-UHFFFAOYSA-L
XLogP-1.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethylcyclopenta[b]pyrrole;2-methylcyclopenta[b]pyrrole
CID 161362552
CID 162060680
CID 162060680
di(propan-2-ylidene)zirconium;bis(2-methylcyclopenta-1,3-diene);dihydrochloride
CID 87132183
bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride
CID 22467725
CID 173338282
CID 173338282
bis(dimethylsilylidenehafnium(2+));tetrakis(2-methylcyclopenta-1,3-diene);dihydrochloride
CID 173079005
cyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride
CID 173102948
benzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride
CID 22672455
cyclopenta[b]pyrrol-2-ylmethylidene(dimethyl)silane
CID 150224001
2-(1H-inden-1-id-2-yl)pyridine;2-methylcyclopenta[b]pyrrole;zirconium(3+);dichloride
CID 18420911
bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride
CID 18355811
CID 173187892
CID 173187892

Frequently Asked Questions

What is the IUPAC name of 2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of 2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride (CID 173102900) is 2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for 2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].CC1=CC[C-]=C1.CC1=NC2=CC=CC2=C1.[Cl-].[Cl-].
What is the InChIKey of 2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is PDKYSGALPFKATA-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H7N.C6H7.C3H6.2ClH.Zr/c1-6-5-7-3-2-4-8(7)9-6;1-6-4-2-3-5-6;1-3-2;;;/h2-5H,1H3;4-5H,2H2,1H3;1-2H3;2*1H;/q;-1;;;;+2/p-2.
What are the key properties of 2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride?
2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 400.48 g/mol, XLogP of -1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 173102900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).