CID 10427808

C19H16FeO3+2 — CID 10427808

IUPAC—
SMILESO=C1C=C([C]2[CH][CH][CH][CH]2)C(=O)C2=C1OCCC2.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C14H11O3.C5H5.Fe/c15-12-8-11(9-4-1-2-5-9)13(16)10-6-3-7-17-14(10)12;1-2-4-5-3-1;/h1-2,4-5,8H,3,6-7H2;1-5H;/q;;+2
InChIKeyWZBAEYWYPRRYSX-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.55
Rot. Bonds1

About CID 10427808

CID 10427808 (PubChem CID 10427808) has the molecular formula C19H16FeO3+2 and a molecular weight of 348.18 g/mol.

Molecular Properties

Compound NameCID 10427808
PubChem CID10427808
Molecular FormulaC19H16FeO3+2
Molecular Weight348.18 g/mol
Exact Mass348.04
IUPAC Name—
SMILESO=C1C=C([C]2[CH][CH][CH][CH]2)C(=O)C2=C1OCCC2.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C14H11O3.C5H5.Fe/c15-12-8-11(9-4-1-2-5-9)13(16)10-6-3-7-17-14(10)12;1-2-4-5-3-1;/h1-2,4-5,8H,3,6-7H2;1-5H;/q;;+2
InChIKeyWZBAEYWYPRRYSX-UHFFFAOYSA-N
XLogP2.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 134923839
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CID 91735351
CID 10427809
CID 10427809
CID 10883004
CID 10883004
2-Cyclopentyl-1-(2,3-dihydrofuran-5-yl)ethanone
CID 102652651

Frequently Asked Questions

What is the IUPAC name of CID 10427808?
The IUPAC name of CID 10427808 (CID 10427808) is not available.
What is the SMILES notation for CID 10427808?
The canonical SMILES for CID 10427808 is O=C1C=C([C]2[CH][CH][CH][CH]2)C(=O)C2=C1OCCC2.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10427808?
The InChIKey is WZBAEYWYPRRYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11O3.C5H5.Fe/c15-12-8-11(9-4-1-2-5-9)13(16)10-6-3-7-17-14(10)12;1-2-4-5-3-1;/h1-2,4-5,8H,3,6-7H2;1-5H;/q;;+2.
What are the key properties of CID 10427808?
CID 10427808 has a molecular weight of 348.18 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10427808 is sourced from PubChem (CID 10427808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).