CID 135047339

C16H21FeNO2 — CID 135047339

IUPAC—
SMILESCC(C)[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C11H16NO2.C5H5.Fe/c1-8(2)10(7-13)12-11(14)9-5-3-4-6-9;1-2-4-5-3-1;/h3-6,8,10,13H,7H2,1-2H3,(H,12,14);1-5H;/t10-;;/m1../s1
InChIKeyDXELBEWSZHFMLU-YQFADDPSSA-N
MW315.19 g/mol
LogP1.54
Rot. Bonds4

About CID 135047339

CID 135047339 (PubChem CID 135047339) has the molecular formula C16H21FeNO2 and a molecular weight of 315.19 g/mol.

Molecular Properties

Compound NameCID 135047339
PubChem CID135047339
Molecular FormulaC16H21FeNO2
Molecular Weight315.19 g/mol
Exact Mass315.09
IUPAC Name—
SMILESCC(C)[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C11H16NO2.C5H5.Fe/c1-8(2)10(7-13)12-11(14)9-5-3-4-6-9;1-2-4-5-3-1;/h3-6,8,10,13H,7H2,1-2H3,(H,12,14);1-5H;/t10-;;/m1../s1
InChIKeyDXELBEWSZHFMLU-YQFADDPSSA-N
XLogP1.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 51.54
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 135047339?
The IUPAC name of CID 135047339 (CID 135047339) is not available.
What is the SMILES notation for CID 135047339?
The canonical SMILES for CID 135047339 is CC(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 135047339?
The InChIKey is DXELBEWSZHFMLU-YQFADDPSSA-N. The full InChI is InChI=1S/C11H16NO2.C5H5.Fe/c1-8(2)10(7-13)12-11(14)9-5-3-4-6-9;1-2-4-5-3-1;/h3-6,8,10,13H,7H2,1-2H3,(H,12,14);1-5H;/t10-;;/m1../s1.
What are the key properties of CID 135047339?
CID 135047339 has a molecular weight of 315.19 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135047339 is sourced from PubChem (CID 135047339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).