CID 11806990

C11H13MnO3 — CID 11806990

IUPAC—
SMILESCCOC(C)=[Mn].[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1
InChIInChI=1S/C5H5.C4H8O.2CO.Mn/c1-2-4-5-3-1;1-3-5-4-2;2*1-2;/h1-5H;3H2,1-2H3;;;
InChIKeyCQYULEWLWGNSEE-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.96
Rot. Bonds2

About CID 11806990

CID 11806990 (PubChem CID 11806990) has the molecular formula C11H13MnO3 and a molecular weight of 248.16 g/mol.

Molecular Properties

Compound NameCID 11806990
PubChem CID11806990
Molecular FormulaC11H13MnO3
Molecular Weight248.16 g/mol
Exact Mass248.02
IUPAC Name—
SMILESCCOC(C)=[Mn].[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1
InChIInChI=1S/C5H5.C4H8O.2CO.Mn/c1-2-4-5-3-1;1-3-5-4-2;2*1-2;/h1-5H;3H2,1-2H3;;;
InChIKeyCQYULEWLWGNSEE-UHFFFAOYSA-N
XLogP1.96
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11806990?
The IUPAC name of CID 11806990 (CID 11806990) is not available.
What is the SMILES notation for CID 11806990?
The canonical SMILES for CID 11806990 is CCOC(C)=[Mn].[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.
What is the InChIKey of CID 11806990?
The InChIKey is CQYULEWLWGNSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5.C4H8O.2CO.Mn/c1-2-4-5-3-1;1-3-5-4-2;2*1-2;/h1-5H;3H2,1-2H3;;;.
What are the key properties of CID 11806990?
CID 11806990 has a molecular weight of 248.16 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11806990 is sourced from PubChem (CID 11806990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).