CID 134981616

C12H11FeIO2 — CID 134981616

IUPAC—
SMILESCOC(=O)[C]1[CH][CH][CH][C]1I.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C7H6IO2.C5H5.Fe/c1-10-7(9)5-3-2-4-6(5)8;1-2-4-5-3-1;/h2-4H,1H3;1-5H;
InChIKeyVDWGVAZUZGNUDE-UHFFFAOYSA-N
MW369.97 g/mol
LogP2.35
Rot. Bonds1

About CID 134981616

CID 134981616 (PubChem CID 134981616) has the molecular formula C12H11FeIO2 and a molecular weight of 369.97 g/mol.

Molecular Properties

Compound NameCID 134981616
PubChem CID134981616
Molecular FormulaC12H11FeIO2
Molecular Weight369.97 g/mol
Exact Mass369.92
IUPAC Name—
SMILESCOC(=O)[C]1[CH][CH][CH][C]1I.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C7H6IO2.C5H5.Fe/c1-10-7(9)5-3-2-4-6(5)8;1-2-4-5-3-1;/h2-4H,1H3;1-5H;
InChIKeyVDWGVAZUZGNUDE-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.97
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 176422073
CID 176422073
Methyl-4r-methyl-6-iodohexanoate
CID 129819636
Ferrocene,1,1'-bis(methoxycarbonyl)-
CID 171036319
trans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate
CID 11065423
Ethyl 2-iodocyclopentane-1-carboxylate
CID 15315316
1-Iodoethyl cyclopentanecarboxylate
CID 23019514
Methyl 1-(iodomethyl)cyclopentanecarboxylate
CID 67231596
cis-methyl (1R,3S)-3-(iodomethyl)cyclopentane-1-carboxylate
CID 125472135
Methyl 3-(iodomethyl)cyclopentane-1-carboxylate
CID 126610923
cis-methyl (1S,3R)-3-(iodomethyl)cyclopentane-1-carboxylate
CID 140774908
Methyl 6-iodo-4-methylhexanoate
CID 142763574
trans-methyl (1S,2R)-2-iodocyclopentane-1-carboxylate
CID 148623856

Frequently Asked Questions

What is the IUPAC name of CID 134981616?
The IUPAC name of CID 134981616 (CID 134981616) is not available.
What is the SMILES notation for CID 134981616?
The canonical SMILES for CID 134981616 is COC(=O)[C]1[CH][CH][CH][C]1I.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 134981616?
The InChIKey is VDWGVAZUZGNUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6IO2.C5H5.Fe/c1-10-7(9)5-3-2-4-6(5)8;1-2-4-5-3-1;/h2-4H,1H3;1-5H;.
What are the key properties of CID 134981616?
CID 134981616 has a molecular weight of 369.97 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134981616 is sourced from PubChem (CID 134981616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).