CID 135046975

C11H13MnO3 — CID 135046975

IUPAC—
SMILESCC1=CC=C[CH]1.COC(C)=[Mn].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C6H7.C3H6O.2CO.Mn/c1-6-4-2-3-5-6;1-3-4-2;2*1-2;/h2-5H,1H3;1-2H3;;;
InChIKeyRVOYVHIXFHEJJM-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.96
Rot. Bonds1

About CID 135046975

CID 135046975 (PubChem CID 135046975) has the molecular formula C11H13MnO3 and a molecular weight of 248.16 g/mol.

Molecular Properties

Compound NameCID 135046975
PubChem CID135046975
Molecular FormulaC11H13MnO3
Molecular Weight248.16 g/mol
Exact Mass248.02
IUPAC Name—
SMILESCC1=CC=C[CH]1.COC(C)=[Mn].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C6H7.C3H6O.2CO.Mn/c1-6-4-2-3-5-6;1-3-4-2;2*1-2;/h2-5H,1H3;1-2H3;;;
InChIKeyRVOYVHIXFHEJJM-UHFFFAOYSA-N
XLogP1.96
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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 135046975?
The IUPAC name of CID 135046975 (CID 135046975) is not available.
What is the SMILES notation for CID 135046975?
The canonical SMILES for CID 135046975 is CC1=CC=C[CH]1.COC(C)=[Mn].[C-]#[O+].[C-]#[O+].
What is the InChIKey of CID 135046975?
The InChIKey is RVOYVHIXFHEJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7.C3H6O.2CO.Mn/c1-6-4-2-3-5-6;1-3-4-2;2*1-2;/h2-5H,1H3;1-2H3;;;.
What are the key properties of CID 135046975?
CID 135046975 has a molecular weight of 248.16 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135046975 is sourced from PubChem (CID 135046975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).