CID 135047262

C11H13MnO3 — CID 135047262

IUPAC—
SMILESC1CCOC1.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Mn]
InChIInChI=1S/C5H5.C4H8O.2CO.Mn/c2*1-2-4-5-3-1;2*1-2;/h1-5H;1-4H2;;;
InChIKeyMUMXJDZOAKYXAQ-UHFFFAOYSA-N
MW248.16 g/mol
LogP2.04
Rot. Bonds

About CID 135047262

CID 135047262 (PubChem CID 135047262) has the molecular formula C11H13MnO3 and a molecular weight of 248.16 g/mol.

Molecular Properties

Compound NameCID 135047262
PubChem CID135047262
Molecular FormulaC11H13MnO3
Molecular Weight248.16 g/mol
Exact Mass248.02
IUPAC Name—
SMILESC1CCOC1.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Mn]
InChIInChI=1S/C5H5.C4H8O.2CO.Mn/c2*1-2-4-5-3-1;2*1-2;/h1-5H;1-4H2;;;
InChIKeyMUMXJDZOAKYXAQ-UHFFFAOYSA-N
XLogP2.04
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.04
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 135047262?
The IUPAC name of CID 135047262 (CID 135047262) is not available.
What is the SMILES notation for CID 135047262?
The canonical SMILES for CID 135047262 is C1CCOC1.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Mn].
What is the InChIKey of CID 135047262?
The InChIKey is MUMXJDZOAKYXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5.C4H8O.2CO.Mn/c2*1-2-4-5-3-1;2*1-2;/h1-5H;1-4H2;;;.
What are the key properties of CID 135047262?
CID 135047262 has a molecular weight of 248.16 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135047262 is sourced from PubChem (CID 135047262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).