CID 91659126

C16H19FeNO — CID 91659126

IUPAC—
SMILESCC(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C11H14NO.C5H5.Fe/c1-8(2)10-7-13-11(12-10)9-5-3-4-6-9;1-2-4-5-3-1;/h3-6,8,10H,7H2,1-2H3;1-5H;/t10-;;/m1../s1
InChIKeyIRQUXGJAMKFZTN-YQFADDPSSA-N
MW297.18 g/mol
LogP2.86
Rot. Bonds2

About CID 91659126

CID 91659126 (PubChem CID 91659126) has the molecular formula C16H19FeNO and a molecular weight of 297.18 g/mol.

Molecular Properties

Compound NameCID 91659126
PubChem CID91659126
Molecular FormulaC16H19FeNO
Molecular Weight297.18 g/mol
Exact Mass297.08
IUPAC Name—
SMILESCC(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C11H14NO.C5H5.Fe/c1-8(2)10-7-13-11(12-10)9-5-3-4-6-9;1-2-4-5-3-1;/h3-6,8,10H,7H2,1-2H3;1-5H;/t10-;;/m1../s1
InChIKeyIRQUXGJAMKFZTN-YQFADDPSSA-N
XLogP2.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 134874889
CID 134879893
CID 134879893
CID 134898818
CID 134898818
CID 134898924
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CID 135048054
CID 135048054
cyclopentane;(4S)-2-cyclopentyl-4-propan-2-yl-4,5-dihydro-1,3-oxazole;iron
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(4R,4'R)-2,2'-(Cyclopentane-1,1-diyl)bis(4-isopropyl-4,5-dihydrooxazole)
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Frequently Asked Questions

What is the IUPAC name of CID 91659126?
The IUPAC name of CID 91659126 (CID 91659126) is not available.
What is the SMILES notation for CID 91659126?
The canonical SMILES for CID 91659126 is CC(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 91659126?
The InChIKey is IRQUXGJAMKFZTN-YQFADDPSSA-N. The full InChI is InChI=1S/C11H14NO.C5H5.Fe/c1-8(2)10-7-13-11(12-10)9-5-3-4-6-9;1-2-4-5-3-1;/h3-6,8,10H,7H2,1-2H3;1-5H;/t10-;;/m1../s1.
What are the key properties of CID 91659126?
CID 91659126 has a molecular weight of 297.18 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91659126 is sourced from PubChem (CID 91659126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).