CID 134879893

C17H21FeNO — CID 134879893

IUPAC—
SMILESCC(C)(C)[C@@H]1COC([C]2[CH][CH][CH][CH]2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C12H16NO.C5H5.Fe/c1-12(2,3)10-8-14-11(13-10)9-6-4-5-7-9;1-2-4-5-3-1;/h4-7,10H,8H2,1-3H3;1-5H;/t10-;;/m0../s1
InChIKeyAAYCPESVOFLXRR-XRIOVQLTSA-N
MW311.21 g/mol
LogP3.25
Rot. Bonds1

About CID 134879893

CID 134879893 (PubChem CID 134879893) has the molecular formula C17H21FeNO and a molecular weight of 311.21 g/mol.

Molecular Properties

Compound NameCID 134879893
PubChem CID134879893
Molecular FormulaC17H21FeNO
Molecular Weight311.21 g/mol
Exact Mass311.10
IUPAC Name—
SMILESCC(C)(C)[C@@H]1COC([C]2[CH][CH][CH][CH]2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C12H16NO.C5H5.Fe/c1-12(2,3)10-8-14-11(13-10)9-6-4-5-7-9;1-2-4-5-3-1;/h4-7,10H,8H2,1-3H3;1-5H;/t10-;;/m0../s1
InChIKeyAAYCPESVOFLXRR-XRIOVQLTSA-N
XLogP3.25
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134879893?
The IUPAC name of CID 134879893 (CID 134879893) is not available.
What is the SMILES notation for CID 134879893?
The canonical SMILES for CID 134879893 is CC(C)(C)[C@@H]1COC([C]2[CH][CH][CH][CH]2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 134879893?
The InChIKey is AAYCPESVOFLXRR-XRIOVQLTSA-N. The full InChI is InChI=1S/C12H16NO.C5H5.Fe/c1-12(2,3)10-8-14-11(13-10)9-6-4-5-7-9;1-2-4-5-3-1;/h4-7,10H,8H2,1-3H3;1-5H;/t10-;;/m0../s1.
What are the key properties of CID 134879893?
CID 134879893 has a molecular weight of 311.21 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134879893 is sourced from PubChem (CID 134879893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).