5-[methanidyloxy-(1-methylcyclopenta-2,4-dien-1-yl)methyl]-5-methylcyclopenta-1,3-diene;zirconium

C14H17OZr- — CID 154430555

IUPAC5-[methanidyloxy-(1-methylcyclopenta-2,4-dien-1-yl)methyl]-5-methylcyclopenta-1,3-diene;zirconium
SMILES[CH2-]OC(C1(C)C=CC=C1)C1(C)C=CC=C1.[Zr]
InChIInChI=1S/C14H17O.Zr/c1-13(8-4-5-9-13)12(15-3)14(2)10-6-7-11-14;/h4-12H,3H2,1-2H3;/q-1;
InChIKeyPTXNAZZBCFELCB-UHFFFAOYSA-N
MW292.51 g/mol
LogP3.43
Rot. Bonds3

About 5-[methanidyloxy-(1-methylcyclopenta-2,4-dien-1-yl)methyl]-5-methylcyclopenta-1,3-diene;zirconium

5-[methanidyloxy-(1-methylcyclopenta-2,4-dien-1-yl)methyl]-5-methylcyclopenta-1,3-diene;zirconium (PubChem CID 154430555) has the molecular formula C14H17OZr- and a molecular weight of 292.51 g/mol. Its IUPAC name is 5-[methanidyloxy-(1-methylcyclopenta-2,4-dien-1-yl)methyl]-5-methylcyclopenta-1,3-diene;zirconium.

Molecular Properties

Compound Name5-[methanidyloxy-(1-methylcyclopenta-2,4-dien-1-yl)methyl]-5-methylcyclopenta-1,3-diene;zirconium
PubChem CID154430555
Molecular FormulaC14H17OZr-
Molecular Weight292.51 g/mol
Exact Mass291.03
IUPAC Name5-[methanidyloxy-(1-methylcyclopenta-2,4-dien-1-yl)methyl]-5-methylcyclopenta-1,3-diene;zirconium
SMILES[CH2-]OC(C1(C)C=CC=C1)C1(C)C=CC=C1.[Zr]
InChIInChI=1S/C14H17O.Zr/c1-13(8-4-5-9-13)12(15-3)14(2)10-6-7-11-14;/h4-12H,3H2,1-2H3;/q-1;
InChIKeyPTXNAZZBCFELCB-UHFFFAOYSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.51
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of 5-[methanidyloxy-(1-methylcyclopenta-2,4-dien-1-yl)methyl]-5-methylcyclopenta-1,3-diene;zirconium?
The IUPAC name of 5-[methanidyloxy-(1-methylcyclopenta-2,4-dien-1-yl)methyl]-5-methylcyclopenta-1,3-diene;zirconium (CID 154430555) is 5-[methanidyloxy-(1-methylcyclopenta-2,4-dien-1-yl)methyl]-5-methylcyclopenta-1,3-diene;zirconium.
What is the SMILES notation for 5-[methanidyloxy-(1-methylcyclopenta-2,4-dien-1-yl)methyl]-5-methylcyclopenta-1,3-diene;zirconium?
The canonical SMILES for 5-[methanidyloxy-(1-methylcyclopenta-2,4-dien-1-yl)methyl]-5-methylcyclopenta-1,3-diene;zirconium is [CH2-]OC(C1(C)C=CC=C1)C1(C)C=CC=C1.[Zr].
What is the InChIKey of 5-[methanidyloxy-(1-methylcyclopenta-2,4-dien-1-yl)methyl]-5-methylcyclopenta-1,3-diene;zirconium?
The InChIKey is PTXNAZZBCFELCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17O.Zr/c1-13(8-4-5-9-13)12(15-3)14(2)10-6-7-11-14;/h4-12H,3H2,1-2H3;/q-1;.
What are the key properties of 5-[methanidyloxy-(1-methylcyclopenta-2,4-dien-1-yl)methyl]-5-methylcyclopenta-1,3-diene;zirconium?
5-[methanidyloxy-(1-methylcyclopenta-2,4-dien-1-yl)methyl]-5-methylcyclopenta-1,3-diene;zirconium has a molecular weight of 292.51 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methanidyloxy-(1-methylcyclopenta-2,4-dien-1-yl)methyl]-5-methylcyclopenta-1,3-diene;zirconium is sourced from PubChem (CID 154430555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).