CID 134893661

C12H15MnO3 — CID 134893661

IUPAC—
SMILESCC1=C[CH]C=C1.CCOC(C)=[Mn].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C6H7.C4H8O.2CO.Mn/c1-6-4-2-3-5-6;1-3-5-4-2;2*1-2;/h2-5H,1H3;3H2,1-2H3;;;
InChIKeyNFCCPKSESIESGL-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.35
Rot. Bonds2

About CID 134893661

CID 134893661 (PubChem CID 134893661) has the molecular formula C12H15MnO3 and a molecular weight of 262.19 g/mol.

Molecular Properties

Compound NameCID 134893661
PubChem CID134893661
Molecular FormulaC12H15MnO3
Molecular Weight262.19 g/mol
Exact Mass262.04
IUPAC Name—
SMILESCC1=C[CH]C=C1.CCOC(C)=[Mn].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C6H7.C4H8O.2CO.Mn/c1-6-4-2-3-5-6;1-3-5-4-2;2*1-2;/h2-5H,1H3;3H2,1-2H3;;;
InChIKeyNFCCPKSESIESGL-UHFFFAOYSA-N
XLogP2.35
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.35
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 134893661?
The IUPAC name of CID 134893661 (CID 134893661) is not available.
What is the SMILES notation for CID 134893661?
The canonical SMILES for CID 134893661 is CC1=C[CH]C=C1.CCOC(C)=[Mn].[C-]#[O+].[C-]#[O+].
What is the InChIKey of CID 134893661?
The InChIKey is NFCCPKSESIESGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7.C4H8O.2CO.Mn/c1-6-4-2-3-5-6;1-3-5-4-2;2*1-2;/h2-5H,1H3;3H2,1-2H3;;;.
What are the key properties of CID 134893661?
CID 134893661 has a molecular weight of 262.19 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134893661 is sourced from PubChem (CID 134893661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).