CID 135047110

C12H12MoO2 — CID 135047110

IUPAC—
SMILES[C-]#[O+].[C-]#[O+].[CH2][CH][CH]C=C.[CH]1[CH][CH][CH][CH]1.[Mo]
InChIInChI=1S/C5H5.C5H7.2CO.Mo/c1-2-4-5-3-1;1-3-5-4-2;2*1-2;/h1-5H;3-5H,1-2H2;;;
InChIKeyBXYZPDHBOBJWTN-UHFFFAOYSA-N
MW284.17 g/mol
LogP2.36
Rot. Bonds2

About CID 135047110

CID 135047110 (PubChem CID 135047110) has the molecular formula C12H12MoO2 and a molecular weight of 284.17 g/mol.

Molecular Properties

Compound NameCID 135047110
PubChem CID135047110
Molecular FormulaC12H12MoO2
Molecular Weight284.17 g/mol
Exact Mass285.99
IUPAC Name—
SMILES[C-]#[O+].[C-]#[O+].[CH2][CH][CH]C=C.[CH]1[CH][CH][CH][CH]1.[Mo]
InChIInChI=1S/C5H5.C5H7.2CO.Mo/c1-2-4-5-3-1;1-3-5-4-2;2*1-2;/h1-5H;3-5H,1-2H2;;;
InChIKeyBXYZPDHBOBJWTN-UHFFFAOYSA-N
XLogP2.36
TPSA39.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 135047110?
The IUPAC name of CID 135047110 (CID 135047110) is not available.
What is the SMILES notation for CID 135047110?
The canonical SMILES for CID 135047110 is [C-]#[O+].[C-]#[O+].[CH2][CH][CH]C=C.[CH]1[CH][CH][CH][CH]1.[Mo].
What is the InChIKey of CID 135047110?
The InChIKey is BXYZPDHBOBJWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5.C5H7.2CO.Mo/c1-2-4-5-3-1;1-3-5-4-2;2*1-2;/h1-5H;3-5H,1-2H2;;;.
What are the key properties of CID 135047110?
CID 135047110 has a molecular weight of 284.17 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135047110 is sourced from PubChem (CID 135047110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).