CID 11119603

C12H18O2Zr+2 — CID 11119603

IUPAC—
SMILESCO.CO.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/2C5H5.2CH4O.Zr/c2*1-2-4-5-3-1;2*1-2;/h2*1-5H;2*2H,1H3;/q;;;;+2
InChIKeyXNUXVWZEHNYMEJ-UHFFFAOYSA-N
MW285.50 g/mol
LogP1.26
Rot. Bonds

About CID 11119603

CID 11119603 (PubChem CID 11119603) has the molecular formula C12H18O2Zr+2 and a molecular weight of 285.50 g/mol.

Molecular Properties

Compound NameCID 11119603
PubChem CID11119603
Molecular FormulaC12H18O2Zr+2
Molecular Weight285.50 g/mol
Exact Mass284.03
IUPAC Name—
SMILESCO.CO.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/2C5H5.2CH4O.Zr/c2*1-2-4-5-3-1;2*1-2;/h2*1-5H;2*2H,1H3;/q;;;;+2
InChIKeyXNUXVWZEHNYMEJ-UHFFFAOYSA-N
XLogP1.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 11119603?
The IUPAC name of CID 11119603 (CID 11119603) is not available.
What is the SMILES notation for CID 11119603?
The canonical SMILES for CID 11119603 is CO.CO.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2].
What is the InChIKey of CID 11119603?
The InChIKey is XNUXVWZEHNYMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.2CH4O.Zr/c2*1-2-4-5-3-1;2*1-2;/h2*1-5H;2*2H,1H3;/q;;;;+2.
What are the key properties of CID 11119603?
CID 11119603 has a molecular weight of 285.50 g/mol, XLogP of 1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11119603 is sourced from PubChem (CID 11119603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).