CID 135047337

C14H17FeNO2 — CID 135047337

IUPAC—
SMILESC[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C9H12NO2.C5H5.Fe/c1-7(6-11)10-9(12)8-4-2-3-5-8;1-2-4-5-3-1;/h2-5,7,11H,6H2,1H3,(H,10,12);1-5H;/t7-;;/m0../s1
InChIKeyBYZRXNRKFYDJOX-KLXURFKVSA-N
MW287.14 g/mol
LogP0.91
Rot. Bonds3

About CID 135047337

CID 135047337 (PubChem CID 135047337) has the molecular formula C14H17FeNO2 and a molecular weight of 287.14 g/mol.

Molecular Properties

Compound NameCID 135047337
PubChem CID135047337
Molecular FormulaC14H17FeNO2
Molecular Weight287.14 g/mol
Exact Mass287.06
IUPAC Name—
SMILESC[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C9H12NO2.C5H5.Fe/c1-7(6-11)10-9(12)8-4-2-3-5-8;1-2-4-5-3-1;/h2-5,7,11H,6H2,1H3,(H,10,12);1-5H;/t7-;;/m0../s1
InChIKeyBYZRXNRKFYDJOX-KLXURFKVSA-N
XLogP0.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 50.91
H-Bond Donors ≤ 52
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 135047337?
The IUPAC name of CID 135047337 (CID 135047337) is not available.
What is the SMILES notation for CID 135047337?
The canonical SMILES for CID 135047337 is C[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 135047337?
The InChIKey is BYZRXNRKFYDJOX-KLXURFKVSA-N. The full InChI is InChI=1S/C9H12NO2.C5H5.Fe/c1-7(6-11)10-9(12)8-4-2-3-5-8;1-2-4-5-3-1;/h2-5,7,11H,6H2,1H3,(H,10,12);1-5H;/t7-;;/m0../s1.
What are the key properties of CID 135047337?
CID 135047337 has a molecular weight of 287.14 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135047337 is sourced from PubChem (CID 135047337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).