CID 11290967

C20H21FeNO+2 — CID 11290967

IUPAC—
SMILESCOC[C@@H](/N=C/[C]1[CH][CH][CH][CH]1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C15H16NO.C5H5.Fe/c1-17-12-15(14-9-3-2-4-10-14)16-11-13-7-5-6-8-13;1-2-4-5-3-1;/h2-11,15H,12H2,1H3;1-5H;/q;;+2/b16-11+;;/t15-;;/m1../s1
InChIKeySAVKHMVCQINQAX-SEHYVDFYSA-N
MW347.24 g/mol
LogP3.87
Rot. Bonds5

About CID 11290967

CID 11290967 (PubChem CID 11290967) has the molecular formula C20H21FeNO+2 and a molecular weight of 347.24 g/mol.

Molecular Properties

Compound NameCID 11290967
PubChem CID11290967
Molecular FormulaC20H21FeNO+2
Molecular Weight347.24 g/mol
Exact Mass347.10
IUPAC Name—
SMILESCOC[C@@H](/N=C/[C]1[CH][CH][CH][CH]1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C15H16NO.C5H5.Fe/c1-17-12-15(14-9-3-2-4-10-14)16-11-13-7-5-6-8-13;1-2-4-5-3-1;/h2-11,15H,12H2,1H3;1-5H;/q;;+2/b16-11+;;/t15-;;/m1../s1
InChIKeySAVKHMVCQINQAX-SEHYVDFYSA-N
XLogP3.87
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11290967?
The IUPAC name of CID 11290967 (CID 11290967) is not available.
What is the SMILES notation for CID 11290967?
The canonical SMILES for CID 11290967 is COC[C@@H](/N=C/[C]1[CH][CH][CH][CH]1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11290967?
The InChIKey is SAVKHMVCQINQAX-SEHYVDFYSA-N. The full InChI is InChI=1S/C15H16NO.C5H5.Fe/c1-17-12-15(14-9-3-2-4-10-14)16-11-13-7-5-6-8-13;1-2-4-5-3-1;/h2-11,15H,12H2,1H3;1-5H;/q;;+2/b16-11+;;/t15-;;/m1../s1.
What are the key properties of CID 11290967?
CID 11290967 has a molecular weight of 347.24 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11290967 is sourced from PubChem (CID 11290967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).