2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride

C14H11Cl4NZr — CID 173020383

IUPAC2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride
SMILESCC1=CC2C(=C1)[C-]=C(Cl)N2c1ccccc1.[Cl-].[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C14H11ClN.3ClH.Zr/c1-10-7-11-9-14(15)16(13(11)8-10)12-5-3-2-4-6-12;;;;/h2-8,13H,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeyQGSIQLKBQCCQQN-UHFFFAOYSA-K
MW426.29 g/mol
LogP-5.35
Rot. Bonds1

About 2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride

2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride (PubChem CID 173020383) has the molecular formula C14H11Cl4NZr and a molecular weight of 426.29 g/mol. Its IUPAC name is 2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride.

Molecular Properties

Compound Name2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride
PubChem CID173020383
Molecular FormulaC14H11Cl4NZr
Molecular Weight426.29 g/mol
Exact Mass422.87
IUPAC Name2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride
SMILESCC1=CC2C(=C1)[C-]=C(Cl)N2c1ccccc1.[Cl-].[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C14H11ClN.3ClH.Zr/c1-10-7-11-9-14(15)16(13(11)8-10)12-5-3-2-4-6-12;;;;/h2-8,13H,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeyQGSIQLKBQCCQQN-UHFFFAOYSA-K
XLogP-5.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 5-5.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride?
The IUPAC name of 2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride (CID 173020383) is 2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride.
What is the SMILES notation for 2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride?
The canonical SMILES for 2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride is CC1=CC2C(=C1)[C-]=C(Cl)N2c1ccccc1.[Cl-].[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride?
The InChIKey is QGSIQLKBQCCQQN-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H11ClN.3ClH.Zr/c1-10-7-11-9-14(15)16(13(11)8-10)12-5-3-2-4-6-12;;;;/h2-8,13H,1H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride?
2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride has a molecular weight of 426.29 g/mol, XLogP of -5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride is sourced from PubChem (CID 173020383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).