CID 135083398

C17H21FeNO — CID 135083398

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-;;/m1../s1
InChIKeyAAYCPESVOFLXRR-YQFADDPSSA-N
MW311.21 g/mol
LogP3.25
Rot. Bonds1

About CID 135083398

CID 135083398 (PubChem CID 135083398) has the molecular formula C17H21FeNO and a molecular weight of 311.21 g/mol.

Molecular Properties

Compound NameCID 135083398
PubChem CID135083398
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-;;/m1../s1
InChIKeyAAYCPESVOFLXRR-YQFADDPSSA-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 135083398?
The IUPAC name of CID 135083398 (CID 135083398) is not available.
What is the SMILES notation for CID 135083398?
The canonical SMILES for CID 135083398 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 135083398?
The InChIKey is AAYCPESVOFLXRR-YQFADDPSSA-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-;;/m1../s1.
What are the key properties of CID 135083398?
CID 135083398 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 135083398 is sourced from PubChem (CID 135083398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).