CID 134923991

C18H21FeNO2 — CID 134923991

IUPAC—
SMILESCC(C)(C)C1COC([C]2[CH][CH][CH][C]2C=O)=N1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C13H16NO2.C5H5.Fe/c1-13(2,3)11-8-16-12(14-11)10-6-4-5-9(10)7-15;1-2-4-5-3-1;/h4-7,11H,8H2,1-3H3;1-5H;
InChIKeyULERXQAKAUSLOA-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.82
Rot. Bonds2

About CID 134923991

CID 134923991 (PubChem CID 134923991) has the molecular formula C18H21FeNO2 and a molecular weight of 339.22 g/mol.

Molecular Properties

Compound NameCID 134923991
PubChem CID134923991
Molecular FormulaC18H21FeNO2
Molecular Weight339.22 g/mol
Exact Mass339.09
IUPAC Name—
SMILESCC(C)(C)C1COC([C]2[CH][CH][CH][C]2C=O)=N1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C13H16NO2.C5H5.Fe/c1-13(2,3)11-8-16-12(14-11)10-6-4-5-9(10)7-15;1-2-4-5-3-1;/h4-7,11H,8H2,1-3H3;1-5H;
InChIKeyULERXQAKAUSLOA-UHFFFAOYSA-N
XLogP2.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134923991?
The IUPAC name of CID 134923991 (CID 134923991) is not available.
What is the SMILES notation for CID 134923991?
The canonical SMILES for CID 134923991 is CC(C)(C)C1COC([C]2[CH][CH][CH][C]2C=O)=N1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 134923991?
The InChIKey is ULERXQAKAUSLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO2.C5H5.Fe/c1-13(2,3)11-8-16-12(14-11)10-6-4-5-9(10)7-15;1-2-4-5-3-1;/h4-7,11H,8H2,1-3H3;1-5H;.
What are the key properties of CID 134923991?
CID 134923991 has a molecular weight of 339.22 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134923991 is sourced from PubChem (CID 134923991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).